--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: MPCONF196 references: "10.1021/acs.jctc.7b01074": "Řezáč, J.; Bím, D.; Gutten, O.; Rulíšek, L., J. Chem. Theory Comput. 2018." text: "Conformation energies of peptides and macrocyclic compounds" method_geometry: | __Peptides:__ MP2/aug-cc-pVTZ __Other compounds:__ BP86/def-TZVP + D3(zero) in COSMO solvent method_energy: | __Small systems__ (peptides + POXTRD): Composite CCSD(T)/CBS, Helgaker extrapolation, frozen core: HF/aug-cc-pVQZ + dMP2/aug-cc-pVTZ -> aug-cc-pVQZ + dCCSD(T)/heavy-aug-cc-pVDZ __Other systems:__ CCSD(T)/CBS estimate: MP2-F12/aug-cc-pVDZ-F12 + dCCSD(T) correction from DLPNO-CCSD(T)/aug-cc-pVDZ, TightPNO setup groups_by: each group consists of conformers of one model system groups: - FGG - GFA - GGF - WG - WGG - CAMVES - CHPSAR - COHVAW - GS464992 - GS557577 - POXTRD - SANGLI - YIVNOG multi_group_averages: "Small": - FGG - GFA - GGF - WG - WGG "Medium-sized": - CAMVES - CHPSAR - COHVAW - GS464992 - POXTRD "Large": - GS557577 - SANGLI - YIVNOG global_setup: job: energy charge: 0 dataset_setup: dataset_processing: relative_to_group_average #=============================================================================== # Items #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: 1a FGG_114 shortname: 1a_FGG_114 geometry: peptide_conformers:FGG_114 reference_value: 0.264 group: FGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 1b FGG_215 shortname: 1b_FGG_215 geometry: peptide_conformers:FGG_215 reference_value: -0.806 group: FGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 1c FGG_224 shortname: 1c_FGG_224 geometry: peptide_conformers:FGG_224 reference_value: 0.345 group: FGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 1d FGG_252 shortname: 1d_FGG_252 geometry: peptide_conformers:FGG_252 reference_value: 0.890 group: FGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 1e FGG_300 shortname: 1e_FGG_300 geometry: peptide_conformers:FGG_300 reference_value: -0.365 group: FGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 1f FGG_357 shortname: 1f_FGG_357 geometry: peptide_conformers:FGG_357 reference_value: -0.644 group: FGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 1g FGG_366 shortname: 1g_FGG_366 geometry: peptide_conformers:FGG_366 reference_value: -0.470 group: FGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 1h FGG_380 shortname: 1h_FGG_380 geometry: peptide_conformers:FGG_380 reference_value: 0.635 group: FGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 1I FGG_412 shortname: 1I_FGG_412 geometry: peptide_conformers:FGG_412 reference_value: 0.538 group: FGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 1j FGG_444 shortname: 1j_FGG_444 geometry: peptide_conformers:FGG_444 reference_value: -1.509 group: FGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 1k FGG_470 shortname: 1k_FGG_470 geometry: peptide_conformers:FGG_470 reference_value: 0.645 group: FGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 1l FGG_55 shortname: 1l_FGG_55 geometry: peptide_conformers:FGG_55 reference_value: 0.900 group: FGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 1m FGG_691 shortname: 1m_FGG_691 geometry: peptide_conformers:FGG_691 reference_value: 0.400 group: FGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 1n FGG_80 shortname: 1n_FGG_80 geometry: peptide_conformers:FGG_80 reference_value: 0.962 group: FGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 1o FGG_99 shortname: 1o_FGG_99 geometry: peptide_conformers:FGG_99 reference_value: -1.785 group: FGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 2a GFA_01 shortname: 2a_GFA_01 geometry: peptide_conformers:GFA_01 reference_value: 0.901 group: GFA tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 2b GFA_02 shortname: 2b_GFA_02 geometry: peptide_conformers:GFA_02 reference_value: 0.524 group: GFA tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 2c GFA_03 shortname: 2c_GFA_03 geometry: peptide_conformers:GFA_03 reference_value: 0.791 group: GFA tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 2d GFA_04 shortname: 2d_GFA_04 geometry: peptide_conformers:GFA_04 reference_value: 0.438 group: GFA tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 2e GFA_05 shortname: 2e_GFA_05 geometry: peptide_conformers:GFA_05 reference_value: 0.522 group: GFA tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 2f GFA_06 shortname: 2f_GFA_06 geometry: peptide_conformers:GFA_06 reference_value: -0.212 group: GFA tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 2g GFA_07 shortname: 2g_GFA_07 geometry: peptide_conformers:GFA_07 reference_value: -0.738 group: GFA tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 2h GFA_08 shortname: 2h_GFA_08 geometry: peptide_conformers:GFA_08 reference_value: -0.173 group: GFA tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 2I GFA_09 shortname: 2I_GFA_09 geometry: peptide_conformers:GFA_09 reference_value: -0.539 group: GFA tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 2j GFA_10 shortname: 2j_GFA_10 geometry: peptide_conformers:GFA_10 reference_value: -0.635 group: GFA tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 2k GFA_11 shortname: 2k_GFA_11 geometry: peptide_conformers:GFA_11 reference_value: -0.217 group: GFA tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 2l GFA_12 shortname: 2l_GFA_12 geometry: peptide_conformers:GFA_12 reference_value: -0.439 group: GFA tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 2m GFA_13 shortname: 2m_GFA_13 geometry: peptide_conformers:GFA_13 reference_value: 0.108 group: GFA tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 2n GFA_14 shortname: 2n_GFA_14 geometry: peptide_conformers:GFA_14 reference_value: -0.171 group: GFA tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 2o GFA_15 shortname: 2o_GFA_15 geometry: peptide_conformers:GFA_15 reference_value: -0.855 group: GFA tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 2p GFA_16 shortname: 2p_GFA_16 geometry: peptide_conformers:GFA_16 reference_value: 0.695 group: GFA tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 3a GGF_01 shortname: 3a_GGF_01 geometry: peptide_conformers:GGF_01 reference_value: 0.540 group: GGF tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 3b GGF_02 shortname: 3b_GGF_02 geometry: peptide_conformers:GGF_02 reference_value: 0.943 group: GGF tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 3c GGF_03 shortname: 3c_GGF_03 geometry: peptide_conformers:GGF_03 reference_value: 0.760 group: GGF tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 3d GGF_04 shortname: 3d_GGF_04 geometry: peptide_conformers:GGF_04 reference_value: 0.702 group: GGF tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 3e GGF_05 shortname: 3e_GGF_05 geometry: peptide_conformers:GGF_05 reference_value: 1.244 group: GGF tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 3f GGF_06 shortname: 3f_GGF_06 geometry: peptide_conformers:GGF_06 reference_value: 0.797 group: GGF tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 3g GGF_07 shortname: 3g_GGF_07 geometry: peptide_conformers:GGF_07 reference_value: 0.464 group: GGF tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 3h GGF_08 shortname: 3h_GGF_08 geometry: peptide_conformers:GGF_08 reference_value: 0.481 group: GGF tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 3I GGF_09 shortname: 3I_GGF_09 geometry: peptide_conformers:GGF_09 reference_value: 0.491 group: GGF tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 3j GGF_10 shortname: 3j_GGF_10 geometry: peptide_conformers:GGF_10 reference_value: 0.015 group: GGF tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 3k GGF_11 shortname: 3k_GGF_11 geometry: peptide_conformers:GGF_11 reference_value: -0.665 group: GGF tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 3l GGF_12 shortname: 3l_GGF_12 geometry: peptide_conformers:GGF_12 reference_value: -0.924 group: GGF tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 3m GGF_13 shortname: 3m_GGF_13 geometry: peptide_conformers:GGF_13 reference_value: -1.263 group: GGF tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 3n GGF_14 shortname: 3n_GGF_14 geometry: peptide_conformers:GGF_14 reference_value: -1.560 group: GGF tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 3o GGF_15 shortname: 3o_GGF_15 geometry: peptide_conformers:GGF_15 reference_value: -2.025 group: GGF tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 4a WG_01 shortname: 4a_WG_01 geometry: peptide_conformers:WG_01 reference_value: -1.748 group: WG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 4b WG_02 shortname: 4b_WG_02 geometry: peptide_conformers:WG_02 reference_value: -1.271 group: WG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 4c WG_03 shortname: 4c_WG_03 geometry: peptide_conformers:WG_03 reference_value: -0.731 group: WG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 4d WG_04 shortname: 4d_WG_04 geometry: peptide_conformers:WG_04 reference_value: -0.507 group: WG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 4e WG_05 shortname: 4e_WG_05 geometry: peptide_conformers:WG_05 reference_value: -0.446 group: WG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 4f WG_06 shortname: 4f_WG_06 geometry: peptide_conformers:WG_06 reference_value: -0.389 group: WG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 4g WG_07 shortname: 4g_WG_07 geometry: peptide_conformers:WG_07 reference_value: 0.190 group: WG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 4h WG_08 shortname: 4h_WG_08 geometry: peptide_conformers:WG_08 reference_value: 0.560 group: WG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 4I WG_09 shortname: 4I_WG_09 geometry: peptide_conformers:WG_09 reference_value: 0.206 group: WG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 4j WG_10 shortname: 4j_WG_10 geometry: peptide_conformers:WG_10 reference_value: 0.272 group: WG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 4k WG_11 shortname: 4k_WG_11 geometry: peptide_conformers:WG_11 reference_value: 0.531 group: WG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 4l WG_12 shortname: 4l_WG_12 geometry: peptide_conformers:WG_12 reference_value: 0.743 group: WG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 4m WG_13 shortname: 4m_WG_13 geometry: peptide_conformers:WG_13 reference_value: 0.735 group: WG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 4n WG_14 shortname: 4n_WG_14 geometry: peptide_conformers:WG_14 reference_value: 0.816 group: WG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 4o WG_15 shortname: 4o_WG_15 geometry: peptide_conformers:WG_15 reference_value: 1.041 group: WG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 5a WGG_01 shortname: 5a_WGG_01 geometry: peptide_conformers:WGG_01 reference_value: -2.805 group: WGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 5b WGG_02 shortname: 5b_WGG_02 geometry: peptide_conformers:WGG_02 reference_value: -2.138 group: WGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 5c WGG_03 shortname: 5c_WGG_03 geometry: peptide_conformers:WGG_03 reference_value: -0.597 group: WGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 5d WGG_04 shortname: 5d_WGG_04 geometry: peptide_conformers:WGG_04 reference_value: -0.367 group: WGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 5e WGG_05 shortname: 5e_WGG_05 geometry: peptide_conformers:WGG_05 reference_value: -0.359 group: WGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 5f WGG_06 shortname: 5f_WGG_06 geometry: peptide_conformers:WGG_06 reference_value: -0.130 group: WGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 5g WGG_07 shortname: 5g_WGG_07 geometry: peptide_conformers:WGG_07 reference_value: 0.063 group: WGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 5h WGG_08 shortname: 5h_WGG_08 geometry: peptide_conformers:WGG_08 reference_value: 0.189 group: WGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 5I WGG_09 shortname: 5I_WGG_09 geometry: peptide_conformers:WGG_09 reference_value: 0.357 group: WGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 5j WGG_10 shortname: 5j_WGG_10 geometry: peptide_conformers:WGG_10 reference_value: 0.570 group: WGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 5k WGG_11 shortname: 5k_WGG_11 geometry: peptide_conformers:WGG_11 reference_value: 1.290 group: WGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 5l WGG_12 shortname: 5l_WGG_12 geometry: peptide_conformers:WGG_12 reference_value: 1.495 group: WGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 5m WGG_13 shortname: 5m_WGG_13 geometry: peptide_conformers:WGG_13 reference_value: 1.775 group: WGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 5n WGG_14 shortname: 5n_WGG_14 geometry: peptide_conformers:WGG_14 reference_value: 0.072 group: WGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 5o WGG_15 shortname: 5o_WGG_15 geometry: peptide_conformers:WGG_15 reference_value: 0.585 group: WGG tags: "S, peptide" - !ruby/object:ProtocolDataset::DataSetItem name: 6a CAMVES_a shortname: 6a_CAMVES_MD001 geometry: mcconf:1 reference_value: -21.801 group: CAMVES tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 6b CAMVES_b shortname: 6b_CAMVES_MD019 geometry: mcconf:2 reference_value: -9.384 group: CAMVES tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 6c CAMVES_c shortname: 6c_CAMVES_MD033 geometry: mcconf:3 reference_value: 5.370 group: CAMVES tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 6d CAMVES_d shortname: 6d_CAMVES_MD040 geometry: mcconf:4 reference_value: 10.640 group: CAMVES tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 6e CAMVES_e shortname: 6e_CAMVES_MD048 geometry: mcconf:5 reference_value: -8.479 group: CAMVES tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 6f CAMVES_f shortname: 6f_CAMVES_MD072 geometry: mcconf:6 reference_value: -5.713 group: CAMVES tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 6g CAMVES_g shortname: 6g_CAMVES_MD091 geometry: mcconf:7 reference_value: -10.149 group: CAMVES tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 6h CAMVES_h shortname: 6h_CAMVES_MD106 geometry: mcconf:8 reference_value: 2.718 group: CAMVES tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 6I CAMVES_I shortname: 6I_CAMVES_MD121 geometry: mcconf:9 reference_value: 17.332 group: CAMVES tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 6j CAMVES_j shortname: 6j_CAMVES_MD128 geometry: mcconf:10 reference_value: 1.896 group: CAMVES tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 6k CAMVES_k shortname: 6k_CAMVES_MD141 geometry: mcconf:11 reference_value: 0.254 group: CAMVES tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 6l CAMVES_l shortname: 6l_CAMVES_MD166 geometry: mcconf:12 reference_value: 7.599 group: CAMVES tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 6m CAMVES_m shortname: 6m_CAMVES_MD170 geometry: mcconf:13 reference_value: 9.948 group: CAMVES tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 6n CAMVES_n shortname: 6n_CAMVES_MD188 geometry: mcconf:14 reference_value: -5.090 group: CAMVES tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 6o CAMVES_o shortname: 6o_CAMVES_MD192 geometry: mcconf:15 reference_value: 4.861 group: CAMVES tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 7a CHPSAR_a shortname: 7a_CHPSAR_MD001 geometry: mcconf:16 reference_value: -8.727 group: CHPSAR tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 7b CHPSAR_b shortname: 7b_CHPSAR_MD002 geometry: mcconf:17 reference_value: -11.846 group: CHPSAR tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 7c CHPSAR_c shortname: 7c_CHPSAR_MD004 geometry: mcconf:18 reference_value: -6.362 group: CHPSAR tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 7d CHPSAR_d shortname: 7d_CHPSAR_MD112 geometry: mcconf:19 reference_value: -4.703 group: CHPSAR tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 7e CHPSAR_e shortname: 7e_CHPSAR_MD293 geometry: mcconf:20 reference_value: -0.013 group: CHPSAR tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 7f CHPSAR_f shortname: 7f_CHPSAR_MD407 geometry: mcconf:21 reference_value: -4.721 group: CHPSAR tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 7g CHPSAR_g shortname: 7g_CHPSAR_MD409 geometry: mcconf:22 reference_value: -4.708 group: CHPSAR tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 7h CHPSAR_h shortname: 7h_CHPSAR_MD561 geometry: mcconf:23 reference_value: 1.231 group: CHPSAR tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 7I CHPSAR_I shortname: 7I_CHPSAR_MD572 geometry: mcconf:24 reference_value: -5.071 group: CHPSAR tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 7j CHPSAR_j shortname: 7j_CHPSAR_MD600 geometry: mcconf:25 reference_value: -6.052 group: CHPSAR tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 7k CHPSAR_k shortname: 7k_CHPSAR_MD612 geometry: mcconf:26 reference_value: 2.221 group: CHPSAR tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 7l CHPSAR_l shortname: 7l_CHPSAR_MD618 geometry: mcconf:27 reference_value: 11.258 group: CHPSAR tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 7m CHPSAR_m shortname: 7m_CHPSAR_MD670 geometry: mcconf:28 reference_value: 18.544 group: CHPSAR tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 7n CHPSAR_n shortname: 7n_CHPSAR_MD677 geometry: mcconf:29 reference_value: 6.765 group: CHPSAR tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 7o CHPSAR_o shortname: 7o_CHPSAR_MD678 geometry: mcconf:30 reference_value: 12.183 group: CHPSAR tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 8a COHVAW_a shortname: 8a_COHVAW_MD001 geometry: mcconf:31 reference_value: -7.374 group: COHVAW tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 8b COHVAW_b shortname: 8b_COHVAW_MD018 geometry: mcconf:32 reference_value: 1.080 group: COHVAW tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 8c COHVAW_c shortname: 8c_COHVAW_MD064 geometry: mcconf:33 reference_value: -6.386 group: COHVAW tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 8d COHVAW_d shortname: 8d_COHVAW_MD126 geometry: mcconf:34 reference_value: -0.502 group: COHVAW tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 8e COHVAW_e shortname: 8e_COHVAW_MD160 geometry: mcconf:35 reference_value: -3.467 group: COHVAW tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 8f COHVAW_f shortname: 8f_COHVAW_MD202 geometry: mcconf:36 reference_value: -2.311 group: COHVAW tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 8g COHVAW_g shortname: 8g_COHVAW_MD244 geometry: mcconf:37 reference_value: 0.427 group: COHVAW tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 8h COHVAW_h shortname: 8h_COHVAW_MD271 geometry: mcconf:38 reference_value: 0.511 group: COHVAW tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 8I COHVAW_I shortname: 8I_COHVAW_MD303 geometry: mcconf:39 reference_value: 2.094 group: COHVAW tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 8j COHVAW_j shortname: 8j_COHVAW_MD341 geometry: mcconf:40 reference_value: 0.960 group: COHVAW tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 8k COHVAW_k shortname: 8k_COHVAW_MD376 geometry: mcconf:41 reference_value: -0.386 group: COHVAW tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 8l COHVAW_l shortname: 8l_COHVAW_MD407 geometry: mcconf:42 reference_value: -2.878 group: COHVAW tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 8m COHVAW_m shortname: 8m_COHVAW_MD471 geometry: mcconf:43 reference_value: 4.400 group: COHVAW tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 8n COHVAW_n shortname: 8n_COHVAW_MD500 geometry: mcconf:44 reference_value: 7.288 group: COHVAW tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 8o COHVAW_o shortname: 8o_COHVAW_MD576 geometry: mcconf:45 reference_value: 6.544 group: COHVAW tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 9a GS464992_a shortname: 9a_GS464992_MD001 geometry: mcconf:46 reference_value: -15.161 group: GS464992 tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 9b GS464992_b shortname: 9b_GS464992_MD062 geometry: mcconf:47 reference_value: -5.540 group: GS464992 tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 9c GS464992_c shortname: 9c_GS464992_MD064 geometry: mcconf:48 reference_value: -6.376 group: GS464992 tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 9d GS464992_d shortname: 9d_GS464992_MD127 geometry: mcconf:49 reference_value: -4.756 group: GS464992 tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 9e GS464992_e shortname: 9e_GS464992_MD221 geometry: mcconf:50 reference_value: -3.227 group: GS464992 tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 9f GS464992_f shortname: 9f_GS464992_MD265 geometry: mcconf:51 reference_value: 3.917 group: GS464992 tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 9g GS464992_g shortname: 9g_GS464992_MD333 geometry: mcconf:52 reference_value: 1.320 group: GS464992 tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 9h GS464992_h shortname: 9h_GS464992_MD405 geometry: mcconf:53 reference_value: -4.898 group: GS464992 tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 9I GS464992_I shortname: 9I_GS464992_MD490 geometry: mcconf:54 reference_value: 4.535 group: GS464992 tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 9j GS464992_j shortname: 9j_GS464992_MD501 geometry: mcconf:55 reference_value: 1.677 group: GS464992 tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 9k GS464992_k shortname: 9k_GS464992_MD601 geometry: mcconf:56 reference_value: 8.908 group: GS464992 tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 9l GS464992_l shortname: 9l_GS464992_MD731 geometry: mcconf:57 reference_value: 16.636 group: GS464992 tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 9m GS464992_m shortname: 9m_GS464992_MD794 geometry: mcconf:58 reference_value: 1.594 group: GS464992 tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 9n GS464992_n shortname: 9n_GS464992_MD844 geometry: mcconf:59 reference_value: 1.314 group: GS464992 tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 9o GS464992_o shortname: 9o_GS464992_MD865 geometry: mcconf:60 reference_value: 0.056 group: GS464992 tags: "M" - !ruby/object:ProtocolDataset::DataSetItem name: 10a GS557577_a shortname: 10a_GS557577_MD001 geometry: mcconf:61 reference_value: -7.499 group: GS557577 tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 10b GS557577_b shortname: 10b_GS557577_MD009 geometry: mcconf:62 reference_value: -6.312 group: GS557577 tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 10c GS557577_c shortname: 10c_GS557577_MD102 geometry: mcconf:63 reference_value: 0.707 group: GS557577 tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 10d GS557577_d shortname: 10d_GS557577_MD206 geometry: mcconf:64 reference_value: -6.362 group: GS557577 tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 10e GS557577_e shortname: 10e_GS557577_MD222 geometry: mcconf:65 reference_value: 1.410 group: GS557577 tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 10f GS557577_f shortname: 10f_GS557577_MD299 geometry: mcconf:66 reference_value: -5.531 group: GS557577 tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 10g GS557577_g shortname: 10g_GS557577_MD300 geometry: mcconf:67 reference_value: -1.377 group: GS557577 tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 10h GS557577_h shortname: 10h_GS557577_MD407 geometry: mcconf:68 reference_value: 4.765 group: GS557577 tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 10I GS557577_I shortname: 10I_GS557577_MD504 geometry: mcconf:69 reference_value: -2.080 group: GS557577 tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 10j GS557577_j shortname: 10j_GS557577_MD588 geometry: mcconf:70 reference_value: 12.379 group: GS557577 tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 10k GS557577_k shortname: 10k_GS557577_MD711 geometry: mcconf:71 reference_value: 8.419 group: GS557577 tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 10l GS557577_l shortname: 10l_GS557577_MD783 geometry: mcconf:72 reference_value: 10.590 group: GS557577 tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 10m GS557577_m shortname: 10m_GS557577_MD808 geometry: mcconf:73 reference_value: 0.410 group: GS557577 tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 10n GS557577_n shortname: 10n_GS557577_MD911 geometry: mcconf:74 reference_value: 1.894 group: GS557577 tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 10o GS557577_o shortname: 10o_GS557577_MD959 geometry: mcconf:75 reference_value: -11.412 group: GS557577 tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 11a POXTRD_a shortname: 11a_POXTRD_MD01 geometry: mcconf:76 reference_value: -7.644 group: POXTRD tags: "S" - !ruby/object:ProtocolDataset::DataSetItem name: 11b POXTRD_b shortname: 11b_POXTRD_MD03 geometry: mcconf:77 reference_value: -5.103 group: POXTRD tags: "S" - !ruby/object:ProtocolDataset::DataSetItem name: 11c POXTRD_c shortname: 11c_POXTRD_MD08 geometry: mcconf:78 reference_value: -11.524 group: POXTRD tags: "S" - !ruby/object:ProtocolDataset::DataSetItem name: 11d POXTRD_d shortname: 11d_POXTRD_MD12 geometry: mcconf:79 reference_value: -5.902 group: POXTRD tags: "S" - !ruby/object:ProtocolDataset::DataSetItem name: 11e POXTRD_e shortname: 11e_POXTRD_MD17 geometry: mcconf:80 reference_value: 5.918 group: POXTRD tags: "S" - !ruby/object:ProtocolDataset::DataSetItem name: 11f POXTRD_f shortname: 11f_POXTRD_MD22 geometry: mcconf:81 reference_value: -5.415 group: POXTRD tags: "S" - !ruby/object:ProtocolDataset::DataSetItem name: 11g POXTRD_g shortname: 11g_POXTRD_MD30 geometry: mcconf:82 reference_value: 3.724 group: POXTRD tags: "S" - !ruby/object:ProtocolDataset::DataSetItem name: 11h POXTRD_h shortname: 11h_POXTRD_MD34 geometry: mcconf:83 reference_value: 1.753 group: POXTRD tags: "S" - !ruby/object:ProtocolDataset::DataSetItem name: 11I POXTRD_I shortname: 11I_POXTRD_MD37 geometry: mcconf:84 reference_value: 3.777 group: POXTRD tags: "S" - !ruby/object:ProtocolDataset::DataSetItem name: 11j POXTRD_j shortname: 11j_POXTRD_MD41 geometry: mcconf:85 reference_value: 1.498 group: POXTRD tags: "S" - !ruby/object:ProtocolDataset::DataSetItem name: 11k POXTRD_k shortname: 11k_POXTRD_MD46 geometry: mcconf:86 reference_value: 1.834 group: POXTRD tags: "S" - !ruby/object:ProtocolDataset::DataSetItem name: 11l POXTRD_l shortname: 11l_POXTRD_MD48 geometry: mcconf:87 reference_value: 3.206 group: POXTRD tags: "S" - !ruby/object:ProtocolDataset::DataSetItem name: 11m POXTRD_m shortname: 11m_POXTRD_MD51 geometry: mcconf:88 reference_value: 3.723 group: POXTRD tags: "S" - !ruby/object:ProtocolDataset::DataSetItem name: 11n POXTRD_n shortname: 11n_POXTRD_MD57 geometry: mcconf:89 reference_value: 5.676 group: POXTRD tags: "S" - !ruby/object:ProtocolDataset::DataSetItem name: 11o POXTRD_o shortname: 11o_POXTRD_MD59 geometry: mcconf:90 reference_value: 4.481 group: POXTRD tags: "S" - !ruby/object:ProtocolDataset::DataSetItem name: 12a SANGLI_a shortname: 12a_SANGLI_MD0001 geometry: mcconf:91 reference_value: -17.397 group: SANGLI tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 12b SANGLI_b shortname: 12b_SANGLI_MD0123 geometry: mcconf:92 reference_value: -3.408 group: SANGLI tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 12c SANGLI_c shortname: 12c_SANGLI_MD0256 geometry: mcconf:93 reference_value: -8.122 group: SANGLI tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 12d SANGLI_d shortname: 12d_SANGLI_MD0311 geometry: mcconf:94 reference_value: 1.409 group: SANGLI tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 12e SANGLI_e shortname: 12e_SANGLI_MD0303 geometry: mcconf:95 reference_value: 2.485 group: SANGLI tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 12f SANGLI_f shortname: 12f_SANGLI_MD0404 geometry: mcconf:96 reference_value: 12.799 group: SANGLI tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 12g SANGLI_g shortname: 12g_SANGLI_MD0505 geometry: mcconf:97 reference_value: 9.846 group: SANGLI tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 12h SANGLI_h shortname: 12h_SANGLI_MD0556 geometry: mcconf:98 reference_value: 5.416 group: SANGLI tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 12I SANGLI_I shortname: 12I_SANGLI_MD0606 geometry: mcconf:99 reference_value: 1.788 group: SANGLI tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 12j SANGLI_j shortname: 12j_SANGLI_MD0777 geometry: mcconf:100 reference_value: 0.012 group: SANGLI tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 12k SANGLI_k shortname: 12k_SANGLI_MD0800 geometry: mcconf:101 reference_value: -0.701 group: SANGLI tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 12l SANGLI_l shortname: 12l_SANGLI_MD0823 geometry: mcconf:102 reference_value: -4.189 group: SANGLI tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 12m SANGLI_m shortname: 12m_SANGLI_MD0845 geometry: mcconf:103 reference_value: -3.555 group: SANGLI tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 12n SANGLI_n shortname: 12n_SANGLI_MD0900 geometry: mcconf:104 reference_value: 10.157 group: SANGLI tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 12o SANGLI_o shortname: 12o_SANGLI_MD1219 geometry: mcconf:105 reference_value: -6.541 group: SANGLI tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 13a YIVNOG_a shortname: 13a_YIVNOG_MD0001 geometry: mcconf:106 reference_value: -3.001 group: YIVNOG tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 13b YIVNOG_b shortname: 13b_YIVNOG_MD0002 geometry: mcconf:107 reference_value: -8.861 group: YIVNOG tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 13c YIVNOG_c shortname: 13c_YIVNOG_MD0008 geometry: mcconf:108 reference_value: -0.725 group: YIVNOG tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 13d YIVNOG_d shortname: 13d_YIVNOG_MD0156 geometry: mcconf:109 reference_value: 11.275 group: YIVNOG tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 13e YIVNOG_e shortname: 13e_YIVNOG_MD0221 geometry: mcconf:110 reference_value: 6.225 group: YIVNOG tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 13f YIVNOG_f shortname: 13f_YIVNOG_MD0383 geometry: mcconf:111 reference_value: -13.363 group: YIVNOG tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 13g YIVNOG_g shortname: 13g_YIVNOG_MD0460 geometry: mcconf:112 reference_value: -1.475 group: YIVNOG tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 13h YIVNOG_h shortname: 13h_YIVNOG_MD0600 geometry: mcconf:113 reference_value: 3.675 group: YIVNOG tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 13I YIVNOG_I shortname: 13I_YIVNOG_MD0789 geometry: mcconf:114 reference_value: -1.783 group: YIVNOG tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 13j YIVNOG_j shortname: 13j_YIVNOG_MD0921 geometry: mcconf:115 reference_value: 12.156 group: YIVNOG tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 13k YIVNOG_k shortname: 13k_YIVNOG_MD1111 geometry: mcconf:116 reference_value: -2.645 group: YIVNOG tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 13l YIVNOG_l shortname: 13l_YIVNOG_MD1123 geometry: mcconf:117 reference_value: -6.951 group: YIVNOG tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 13m YIVNOG_m shortname: 13m_YIVNOG_MD1345 geometry: mcconf:118 reference_value: 0.814 group: YIVNOG tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 13n YIVNOG_n shortname: 13n_YIVNOG_MD1444 geometry: mcconf:119 reference_value: 8.967 group: YIVNOG tags: "L" - !ruby/object:ProtocolDataset::DataSetItem name: 13o YIVNOG_o shortname: 13o_YIVNOG_MD1599 geometry: mcconf:120 reference_value: -4.307 group: YIVNOG tags: "L" #=============================================================================== # Alternative data #=============================================================================== alternative_reference: "MP2/CBS_old": !ruby/object:ProtocolDataset::DataSetReference method_energy: "MP2/aug-cc-pV(T->Q)Z + dCCSD(T)/6-31G*(0.25)" references: "10.1039/b719294k": "Valdés, H.; Pluháčková, K.; Pitoňák, M.; Řezáč, J.; Hobza, P., Phys. Chem. Chem. Phys. 2008, 10, 2747−2757." values: [ -0.75, -0.77, 0.33, 0.92, 1.93, -1.57, 0.15, 0.74, 0.04, -1.22, 0.49, 1.07, 0.81, 0.16, -2.32, 0.12, -0.06, 0, 0.35, 0.44, 0.5, -0.19, 0.31, -0.98, -1.08, 0.2, -0.12, 0.58, 0.72, -1.1, 0.31, 0.69, 0.87, 0.73, 0.73, 0.31, 0.6, 0.65, 0.31, 0.17, -0.03, -0.54, -0.52, -1.04, -1.46, -1.46, -1.03, -1.06, -0.64, 0.15, 0.53, -0.12, -0.45, 0.67, 0.02, -0.36, 0.28, 0.88, 0.05, 0.55, 0.53, -1.85, -2.28, -0.04, -0.23, -0.82, 0.28, -0.91, 0.85, 0.53, 1.41, 0.76, 0.51, 1.27, -0.91, 1.43, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan ] "CCSD(T)/CBS_old": !ruby/object:ProtocolDataset::DataSetReference method_energy: "MP2/aug-cc-pV(T->Q)Z + dCCSD(T)/6-31G*(0.25)" references: "10.1039/b719294k": "Valdés, H.; Pluháčková, K.; Pitoňák, M.; Řezáč, J.; Hobza, P., Phys. Chem. Chem. Phys. 2008, 10, 2747−2757." values: [ -0.02, -0.76, 0.38, 0.68, 1.07, -0.87, -0.53, 0.72, 0.31, -1.36, 0.47, 0.99, 0.31, 0.66, -2.05, 0.69, 0.26, 0.56, 0.31, 0.38, -0.02, -0.57, 0.02, -0.53, -0.62, -0.06, -0.31, 0.09, -0.02, -0.87, 0.69, 1.08, 0.93, 0.75, 0.65, 0.6, 0.58, 0.51, 0.49, 0.3, -0.11, -0.61, -0.78, -1.09, -1.45, -1.84, -1.53, -1.13, -0.63, -0.27, -0.27, -0.21, -0.01, 0.53, 0.07, -0.01, 0.49, 0.92, 0.5, 0.68, 0.88, -2.42, -2.16, -1.33, -0.33, -0.71, 0.11, -0.05, 0.54, 0.36, 0.94, 0.92, 1.41, 1.82, -0.04, 0.95, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan ] "MP2/CBS": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Composite MP2/CBS - small systems only" references: "10.1021/acs.jctc.7b01074": "Řezáč, J.; Bím, D.; Gutten, O.; Rulíšek, L., J. Chem. Theory Comput. 2018." values: [ -0.53, -0.73, 0.42, 1.02, 0.51, -1.37, 0.17, 0.77, 0.19, -1.20, 0.54, 1.15, 0.84, 0.39, -2.17, 0.21, 0.05, 0.10, 0.36, 0.46, 0.42, -0.26, 0.23, -0.96, -1.06, 0.14, -0.18, 0.57, 0.59, -1.06, 0.39, 0.22, 0.80, 0.64, 0.65, 0.89, 0.84, 0.53, 0.24, 0.26, 0.04, -0.48, -0.60, -1.09, -1.42, -1.52, -1.13, -1.06, -0.64, 0.04, 0.40, -0.12, -0.43, 0.68, 0.03, -0.30, 0.29, 0.89, 0.11, 0.59, 0.66, -2.05, -2.22, -0.13, -0.22, -0.70, 0.20, -0.81, 0.75, 0.54, 1.28, 0.88, 0.64, 1.35, -0.81, 1.29, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, -7.81, -5.39, -12.10, -6.02, 6.23, -5.28, 3.95, 1.48, 3.85, 1.37, 2.04, 3.45, 4.27, 5.55, 4.41, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan ] "CCSD(T)/CBS": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Composite CCSD(T)/CBS - small systems only" references: "10.1021/acs.jctc.7b01074": "Řezáč, J.; Bím, D.; Gutten, O.; Rulíšek, L., J. Chem. Theory Comput. 2018." values: [ 0.26, -0.81, 0.34, 0.89, -0.37, -0.64, -0.47, 0.63, 0.54, -1.51, 0.65, 0.90, 0.40, 0.96, -1.79, 0.90, 0.52, 0.79, 0.44, 0.52, -0.21, -0.74, -0.17, -0.54, -0.63, -0.22, -0.44, 0.11, -0.17, -0.86, 0.69, 0.54, 0.94, 0.76, 0.70, 1.24, 0.80, 0.46, 0.48, 0.49, 0.01, -0.67, -0.92, -1.26, -1.56, -2.02, -1.75, -1.27, -0.73, -0.51, -0.45, -0.39, 0.19, 0.56, 0.21, 0.27, 0.53, 0.74, 0.74, 0.82, 1.04, -2.80, -2.14, -0.60, -0.37, -0.36, -0.13, 0.06, 0.19, 0.36, 0.57, 1.29, 1.49, 1.78, 0.07, 0.58, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, -7.64, -5.10, -11.52, -5.90, 5.92, -5.41, 3.72, 1.75, 3.78, 1.50, 1.83, 3.21, 3.72, 5.68, 4.48, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan, .nan ] "MP2-F12/DZ": !ruby/object:ProtocolDataset::DataSetReference method_energy: "MP2-F12/DZ" references: "10.1021/acs.jctc.7b01074": "Řezáč, J.; Bím, D.; Gutten, O.; Rulíšek, L., J. Chem. Theory Comput. 2018." values: [ -0.58, -0.67, 0.42, 0.99, 0.57, -1.38, 0.16, 0.77, 0.20, -1.18, 0.56, 1.14, 0.82, 0.28, -2.11, 0.18, 0.01, 0.07, 0.31, 0.40, 0.42, -0.26, 0.25, -0.91, -1.00, 0.15, -0.16, 0.60, 0.67, -1.09, 0.34, 0.31, 0.81, 0.73, 0.56, 0.82, 0.74, 0.46, 0.27, 0.31, -0.05, -0.45, -0.53, -1.07, -1.42, -1.51, -1.09, -1.03, -0.62, 0.03, 0.42, -0.08, -0.44, 0.62, -0.01, -0.34, 0.32, 0.93, 0.08, 0.57, 0.63, -1.96, -2.23, -0.11, -0.23, -0.74, 0.21, -0.81, 0.79, 0.49, 1.29, 0.81, 0.65, 1.35, -0.81, 1.30, -22.44, -8.92, 5.19, 10.67, -7.60, -5.70, -9.94, 3.00, 17.09, 2.35, 0.26, 7.08, 10.39, -6.10, 4.68, -9.66, -11.88, -6.82, -4.93, -0.14, -3.20, -4.65, 1.26, -4.78, -5.62, 1.93, 11.05, 17.89, 7.14, 12.41, -8.13, 0.64, -5.80, -1.00, -2.91, -2.99, 0.87, 0.33, 2.29, 0.05, 0.98, -2.25, 3.95, 7.23, 6.74, -15.10, -4.63, -6.82, -5.29, -1.89, 3.70, 1.82, -4.43, 4.92, 1.89, 7.92, 16.09, 1.51, 0.83, -0.51, -9.14, -4.82, -1.49, -5.57, 1.21, -7.54, -1.81, 5.05, -2.07, 12.80, 8.48, 12.23, 2.60, 2.31, -12.25, -7.75, -5.33, -12.07, -6.00, 6.24, -5.34, 3.96, 1.43, 3.85, 1.41, 2.02, 3.38, 4.27, 5.53, 4.40, -18.96, -3.40, -8.92, 3.02, 3.22, 10.78, 7.16, 7.47, 2.71, -1.33, -0.08, -6.18, -2.24, 12.54, -5.77, -3.71, -11.02, -1.63, 12.37, 7.61, -14.76, -2.46, 6.61, 1.96, 13.38, -4.40, -5.31, 0.20, 10.24, -9.07 ] "MP2-F12/DZ+DLPNO(t)-CCSD(T)": !ruby/object:ProtocolDataset::DataSetReference method_energy: "MP2-F12/DZ+DLPNO(t)-CCSD(T)" references: "10.1021/acs.jctc.7b01074": "Řezáč, J.; Bím, D.; Gutten, O.; Rulíšek, L., J. Chem. Theory Comput. 2018." values: [ 0.37, -0.59, 0.51, 0.72, -0.58, -0.54, -0.78, 0.74, 0.62, -1.39, 0.49, 0.98, 0.13, 0.96, -1.65, 0.72, 0.34, 0.58, 0.23, 0.24, -0.34, -0.79, 0.00, -0.33, -0.43, -0.06, -0.37, 0.10, -0.16, -0.64, 0.94, 0.66, 0.92, 0.62, 0.60, 1.19, 0.74, 0.39, 0.51, 0.49, -0.12, -0.62, -0.95, -1.08, -1.37, -1.98, -1.80, -1.10, -0.49, -0.62, -0.63, -0.17, 0.16, 0.44, 0.02, 0.16, 0.59, 0.95, 0.64, 0.69, 1.16, -2.81, -2.10, -0.67, -0.34, -0.44, -0.06, 0.28, 0.16, 0.16, 0.39, 1.00, 1.77, 1.98, 0.29, 0.40, -21.80, -9.38, 5.37, 10.64, -8.48, -5.71, -10.15, 2.72, 17.33, 1.90, 0.25, 7.60, 9.95, -5.09, 4.86, -8.73, -11.85, -6.36, -4.70, -0.01, -4.72, -4.71, 1.23, -5.07, -6.05, 2.22, 11.26, 18.54, 6.77, 12.18, -7.37, 1.08, -6.39, -0.50, -3.47, -2.31, 0.43, 0.51, 2.09, 0.96, -0.39, -2.88, 4.40, 7.29, 6.54, -15.16, -5.54, -6.38, -4.76, -3.23, 3.92, 1.32, -4.90, 4.54, 1.68, 8.91, 16.64, 1.59, 1.31, 0.06, -7.50, -6.31, 0.71, -6.36, 1.41, -5.53, -1.38, 4.76, -2.08, 12.38, 8.42, 10.59, 0.41, 1.89, -11.41, -7.53, -5.07, -11.49, -5.73, 5.91, -5.48, 3.61, 1.86, 4.03, 1.51, 1.72, 3.06, 3.84, 5.49, 4.27, -17.40, -3.41, -8.12, 1.41, 2.48, 12.80, 9.85, 5.42, 1.79, 0.01, -0.70, -4.19, -3.56, 10.16, -6.54, -3.00, -8.86, -0.73, 11.28, 6.22, -13.36, -1.48, 3.68, -1.78, 12.16, -2.65, -6.95, 0.81, 8.97, -4.31 ] "MP2-F12/DZ+DLPNO(n)-CCSD(T)": !ruby/object:ProtocolDataset::DataSetReference method_energy: "MP2-F12/DZ+DLPNO(n)-CCSD(T)" references: "10.1021/acs.jctc.7b01074": "Řezáč, J.; Bím, D.; Gutten, O.; Rulíšek, L., J. Chem. Theory Comput. 2018." values: [ 0.17, -0.41, 0.48, 0.47, -0.03, -0.64, -0.58, 0.89, 0.13, -0.83, 0.66, 1.21, 0.08, 0.69, -2.28, 0.26, 0.27, 0.11, 0.31, 0.16, 0.00, -0.44, 0.35, -0.60, -0.75, 0.22, -0.14, 0.19, -0.14, -0.71, 0.92, 0.78, 0.59, 0.64, 0.65, 0.94, 0.63, 0.31, 0.39, 0.33, -0.19, -0.29, -1.06, -0.96, -1.20, -1.56, -0.04, -0.94, -0.60, -0.26, -0.05, 0.03, -0.28, 0.49, -0.48, -0.42, 0.39, 1.02, 0.21, 0.26, 0.68, -2.26, -1.42, -0.74, -0.19, -1.16, -0.29, -0.03, 0.23, 0.39, 0.60, 0.94, 1.77, 1.64, 0.01, 0.53, -21.49, -9.41, 5.01, 10.74, -8.98, -5.41, -9.99, 2.86, 17.02, 2.25, -0.13, 7.52, 10.01, -4.61, 4.62, -7.85, -12.75, -6.41, -4.17, 0.28, -5.02, -4.71, 0.90, -5.25, -6.71, 2.28, 11.68, 18.93, 6.52, 12.30, -7.06, 1.50, -6.05, -0.81, -3.30, -3.08, 1.22, 0.44, 2.29, 0.94, -0.59, -3.32, 4.81, 7.14, 5.88, -14.81, -5.44, -6.49, -5.19, -2.87, 4.38, 1.18, -6.07, 5.35, 1.50, 8.11, 17.14, 1.47, 0.82, 0.94, -8.59, -6.30, 0.43, -6.70, 1.61, -5.13, -1.55, 4.43, -1.07, 11.63, 8.24, 11.09, 1.68, 1.48, -11.25, -7.43, -4.98, -11.75, -5.57, 5.93, -5.33, 3.80, 1.47, 3.91, 1.29, 1.93, 3.08, 3.89, 5.38, 4.37, -18.68, -3.83, -8.29, 0.00, 3.06, 11.49, 11.74, 5.67, 1.19, -0.67, 1.17, -2.14, -3.57, 9.49, -6.63, -2.05, -9.30, -1.09, 12.45, 6.35, -13.97, -2.11, 3.63, -1.64, 12.25, -3.77, -6.67, 0.70, 8.79, -3.57 ] "MP2_best": !ruby/object:ProtocolDataset::DataSetReference method_energy: "MP2/CBS for small systems, MP2-F12/DZ for larger ones" references: "10.1021/acs.jctc.7b01074": "Řezáč, J.; Bím, D.; Gutten, O.; Rulíšek, L., J. Chem. Theory Comput. 2018." values: [ -0.53, -0.73, 0.42, 1.02, 0.51, -1.37, 0.17, 0.77, 0.19, -1.20, 0.54, 1.15, 0.84, 0.39, -2.17, 0.21, 0.05, 0.10, 0.36, 0.46, 0.42, -0.26, 0.23, -0.96, -1.06, 0.14, -0.18, 0.57, 0.59, -1.06, 0.39, 0.22, 0.80, 0.64, 0.65, 0.89, 0.84, 0.53, 0.24, 0.26, 0.04, -0.48, -0.60, -1.09, -1.42, -1.52, -1.13, -1.06, -0.64, 0.04, 0.40, -0.12, -0.43, 0.68, 0.03, -0.30, 0.29, 0.89, 0.11, 0.59, 0.66, -2.05, -2.22, -0.13, -0.22, -0.70, 0.20, -0.81, 0.75, 0.54, 1.28, 0.88, 0.64, 1.35, -0.81, 1.29, -22.44, -8.92, 5.19, 10.67, -7.60, -5.70, -9.94, 3.00, 17.09, 2.35, 0.26, 7.08, 10.39, -6.10, 4.68, -9.66, -11.88, -6.82, -4.93, -0.14, -3.20, -4.65, 1.26, -4.78, -5.62, 1.93, 11.05, 17.89, 7.14, 12.41, -8.13, 0.64, -5.80, -1.00, -2.91, -2.99, 0.87, 0.33, 2.29, 0.05, 0.98, -2.25, 3.95, 7.23, 6.74, -15.10, -4.63, -6.82, -5.29, -1.89, 3.70, 1.82, -4.43, 4.92, 1.89, 7.92, 16.09, 1.51, 0.83, -0.51, -9.14, -4.82, -1.49, -5.57, 1.21, -7.54, -1.81, 5.05, -2.07, 12.80, 8.48, 12.23, 2.60, 2.31, -12.25, -7.81, -5.39, -12.10, -6.02, 6.23, -5.28, 3.95, 1.48, 3.85, 1.37, 2.04, 3.45, 4.27, 5.55, 4.41, -18.96, -3.40, -8.92, 3.02, 3.22, 10.78, 7.16, 7.47, 2.71, -1.33, -0.08, -6.18, -2.24, 12.54, -5.77, -3.71, -11.02, -1.63, 12.37, 7.61, -14.76, -2.46, 6.61, 1.96, 13.38, -4.40, -5.31, 0.20, 10.24, -9.07 ] "CCSD(T)_best": !ruby/object:ProtocolDataset::DataSetReference method_energy: "CCSD(T)/CBS for small systems, MP2-F12/DZ+DLPNO(t)-CCSD(T) for larger ones" references: "10.1021/acs.jctc.7b01074": "Řezáč, J.; Bím, D.; Gutten, O.; Rulíšek, L., J. Chem. Theory Comput. 2018." values: [ 0.26, -0.81, 0.34, 0.89, -0.37, -0.64, -0.47, 0.63, 0.54, -1.51, 0.65, 0.90, 0.40, 0.96, -1.79, 0.90, 0.52, 0.79, 0.44, 0.52, -0.21, -0.74, -0.17, -0.54, -0.63, -0.22, -0.44, 0.11, -0.17, -0.86, 0.69, 0.54, 0.94, 0.76, 0.70, 1.24, 0.80, 0.46, 0.48, 0.49, 0.01, -0.67, -0.92, -1.26, -1.56, -2.02, -1.75, -1.27, -0.73, -0.51, -0.45, -0.39, 0.19, 0.56, 0.21, 0.27, 0.53, 0.74, 0.74, 0.82, 1.04, -2.80, -2.14, -0.60, -0.37, -0.36, -0.13, 0.06, 0.19, 0.36, 0.57, 1.29, 1.49, 1.78, 0.07, 0.58, -21.80, -9.38, 5.37, 10.64, -8.48, -5.71, -10.15, 2.72, 17.33, 1.90, 0.25, 7.60, 9.95, -5.09, 4.86, -8.73, -11.85, -6.36, -4.70, -0.01, -4.72, -4.71, 1.23, -5.07, -6.05, 2.22, 11.26, 18.54, 6.77, 12.18, -7.37, 1.08, -6.39, -0.50, -3.47, -2.31, 0.43, 0.51, 2.09, 0.96, -0.39, -2.88, 4.40, 7.29, 6.54, -15.16, -5.54, -6.38, -4.76, -3.23, 3.92, 1.32, -4.90, 4.54, 1.68, 8.91, 16.64, 1.59, 1.31, 0.06, -7.50, -6.31, 0.71, -6.36, 1.41, -5.53, -1.38, 4.76, -2.08, 12.38, 8.42, 10.59, 0.41, 1.89, -11.41, -7.64, -5.10, -11.52, -5.90, 5.92, -5.41, 3.72, 1.75, 3.78, 1.50, 1.83, 3.21, 3.72, 5.68, 4.48, -17.40, -3.41, -8.12, 1.41, 2.48, 12.80, 9.85, 5.42, 1.79, 0.01, -0.70, -4.19, -3.56, 10.16, -6.54, -3.00, -8.86, -0.73, 11.28, 6.22, -13.36, -1.48, 3.68, -1.78, 12.16, -2.65, -6.95, 0.81, 8.97, -4.31 ] # Selected DFT results "BLYP-D3(BJ)/def2-QZVP": !ruby/object:ProtocolDataset::DataSetReference method_energy: "CCSD(T)/CBS for small systems, MP2-F12/DZ+DLPNO(t)-CCSD(T) for larger ones" references: "10.1021/acs.jctc.7b01074": "Řezáč, J.; Bím, D.; Gutten, O.; Rulíšek, L., J. Chem. Theory Comput. 2018." values: [ -0.130, -1.222, -0.526, 1.724, 0.713, -1.131, 0.561, -0.014, 0.799, -2.079, 0.879, -0.181, 1.174, 0.321, -0.887, 1.082, 0.687, 0.998, 1.211, 1.308, -0.412, -0.947, -0.336, -0.802, -0.898, -0.335, -1.182, 0.871, 1.344, -1.742, -0.846, 0.388, 1.099, 1.286, 0.848, 2.050, 0.148, 0.123, 0.844, 0.981, -0.156, -1.012, 0.684, -2.278, -2.668, -2.337, -1.836, -1.595, -0.951, -0.997, -0.470, -0.685, 0.428, 0.174, 0.570, 0.677, 0.791, 0.294, 1.036, 1.097, 1.468, -2.744, -2.123, -1.189, 0.023, 1.139, -0.708, 0.086, -0.213, 0.265, 0.133, 1.720, 1.556, 1.755, 0.107, 0.193, -22.134, -9.467, 4.043, 9.404, -7.337, -4.519, -9.932, 1.850, 16.753, 2.264, 1.353, 7.819, 9.069, -4.439, 5.272, -9.489, -10.996, -5.732, -4.762, -0.446, -2.682, -5.280, 1.798, -4.420, -5.233, 1.816, 10.065, 16.681, 6.540, 12.141, -6.955, 1.035, -5.100, -0.927, -2.988, -2.483, 0.894, -0.135, 1.285, -0.268, 0.953, -2.713, 3.589, 6.494, 7.319, -14.721, -4.496, -5.691, -4.291, -2.526, 2.721, 0.838, -3.108, 3.515, 2.364, 8.768, 14.749, 1.167, 0.346, 0.365, -8.249, -5.547, -0.208, -5.755, 1.145, -5.579, -0.603, 4.151, -1.872, 11.248, 7.663, 9.527, 1.950, 2.880, -10.751, -8.077, -5.206, -10.793, -5.222, 5.247, -5.370, 3.768, 1.378, 3.537, 1.440, 2.000, 3.021, 4.099, 5.640, 4.540, -19.038, -2.972, -9.683, 3.877, 3.730, 9.891, 6.757, 5.994, 1.939, -1.094, 0.759, -4.884, -1.891, 11.965, -5.351, -4.800, -9.781, -1.952, 10.295, 7.541, -12.754, -0.053, 7.252, 1.086, 12.948, -2.687, -6.100, -1.514, 8.490, -7.971 ] "BLYP-D3(BJ)/DZVP-DFT": !ruby/object:ProtocolDataset::DataSetReference method_energy: "CCSD(T)/CBS for small systems, MP2-F12/DZ+DLPNO(t)-CCSD(T) for larger ones" references: "10.1021/acs.jctc.7b01074": "Řezáč, J.; Bím, D.; Gutten, O.; Rulíšek, L., J. Chem. Theory Comput. 2018." values: [ 0.444, -0.723, -0.127, 1.501, -0.305, -0.631, -0.271, 0.571, 0.381, -1.691, 0.520, 0.129, 0.681, 0.669, -1.147, 0.857, 0.225, 0.751, 0.744, 0.829, -0.280, -0.869, -0.092, -0.433, -0.532, -0.144, -0.826, 0.390, 0.786, -1.212, -0.194, 0.666, 1.038, 0.755, 1.029, 1.769, 0.137, -0.194, 0.793, 0.865, -0.390, -0.861, 0.290, -1.680, -2.103, -2.113, -1.883, -1.564, -0.958, -0.889, -0.577, -0.395, 0.584, 0.386, 0.289, 0.575, 0.201, 0.782, 1.405, 1.208, 0.836, -3.027, -2.373, -1.348, -0.418, 0.808, -1.069, 0.555, -0.147, 0.171, 0.113, 0.889, 2.607, 2.503, 0.578, 0.158, -22.662, -10.064, 3.978, 9.506, -7.588, -4.792, -10.270, 1.380, 17.109, 2.153, 1.257, 9.224, 8.844, -3.893, 5.819, -9.223, -11.360, -5.528, -4.487, -0.780, -3.502, -5.739, 2.525, -4.473, -5.363, 2.202, 9.835, 17.235, 6.385, 12.274, -6.783, 0.510, -5.664, -0.738, -3.564, -1.961, -0.021, 0.449, 1.697, 0.505, 0.072, -3.188, 4.412, 6.456, 7.819, -16.057, -4.809, -5.752, -4.639, -3.055, 3.626, 0.726, -3.336, 3.412, 2.621, 9.962, 15.310, 1.368, 0.104, 0.517, -8.523, -5.812, 0.383, -6.023, 0.744, -4.422, -1.252, 4.226, -2.272, 12.335, 8.133, 8.805, 1.327, 3.551, -11.200, -8.449, -5.948, -11.090, -4.639, 5.093, -5.860, 3.462, 0.953, 3.747, 1.050, 2.134, 2.679, 4.478, 6.573, 5.817, -19.109, -2.594, -9.139, 3.005, 3.391, 10.595, 8.074, 5.370, 1.896, -0.771, 0.567, -4.578, -2.925, 12.300, -6.081, -4.838, -9.040, -1.344, 10.823, 7.155, -13.086, -1.354, 6.150, -0.579, 13.699, -1.699, -6.373, -1.349, 8.096, -6.261 ]