--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: W4-17 references: "10.1002/jcc.24854": "Karton, A.; Sylvetsky, N.; Martin, J. M. L. J. Comput. Chem. 2017, 38 (24), 2063-2075." text: "High-level theoretical atomization energies" method_energy: W4 notes: The default reference values are the zero-point exclusive, all-electron, relativistic, DBOC-inclusive FCI/CBS total atomization energies. Non-relativistic energies as well as energies including the ZPVE are available as alternative references. groups_by: by multirefernce character groups: - non-MR - MR global_setup: job: atomization_energy geometry_setup_from_file: yes #=============================================================================== # Items #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: 01 cyclobutene shortname: 01_cyclobutene geometry: W4-17:cyclobutene reference_value: 1000.736 group: non-MR tags: "singlet, H,C" - !ruby/object:ProtocolDataset::DataSetItem name: 02 t-butadiene shortname: 02_t-butadiene geometry: W4-17:t-butadiene reference_value: 1012.319 group: non-MR tags: "singlet, H,C" - !ruby/object:ProtocolDataset::DataSetItem name: 03 cyclobutane shortname: 03_cyclobutane geometry: W4-17:cyclobutane reference_value: 1149.556 group: non-MR tags: "singlet, H,C" - !ruby/object:ProtocolDataset::DataSetItem name: 04 n-pentane shortname: 04_n-pentane geometry: W4-17:n-pentane reference_value: 1596.279 group: non-MR tags: "singlet, H,C" - !ruby/object:ProtocolDataset::DataSetItem name: 05 benzene shortname: 05_benzene geometry: W4-17:benzene reference_value: 1367.594 group: non-MR tags: "singlet, H,C" - !ruby/object:ProtocolDataset::DataSetItem name: 06 acetic shortname: 06_acetic geometry: W4-17:acetic reference_value: 802.815 group: non-MR tags: "singlet, H,C,O" - !ruby/object:ProtocolDataset::DataSetItem name: 07 hclo4 shortname: 07_hclo4 geometry: W4-17:hclo4 reference_value: 331.121 group: non-MR tags: "singlet, H,O,Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 08 c2f6 shortname: 08_c2f6 geometry: W4-17:c2f6 reference_value: 788.286 group: non-MR tags: "singlet, C,F" - !ruby/object:ProtocolDataset::DataSetItem name: 09 c2cl6 shortname: 09_c2cl6 geometry: W4-17:c2cl6 reference_value: 555.08 group: non-MR tags: "singlet, C,Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 10 n2o4 shortname: 10_n2o4 geometry: W4-17:n2o4 reference_value: 469.938 group: non-MR tags: "singlet, N,O" - !ruby/object:ProtocolDataset::DataSetItem name: 11 cloocl shortname: 11_cloocl geometry: W4-17:cloocl reference_value: 146.768 group: MR tags: "singlet, O,Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 12 clo3 shortname: 12_clo3 geometry: W4-17:clo3 reference_value: 166.748 group: MR tags: "doublet, O,Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 13 hoclo shortname: 13_hoclo geometry: W4-17:hoclo reference_value: 202.488 group: non-MR tags: "singlet, H,O,Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 14 pf5 shortname: 14_pf5 geometry: W4-17:pf5 reference_value: 556.204 group: non-MR tags: "singlet, F,P" - !ruby/object:ProtocolDataset::DataSetItem name: 15 sf6 shortname: 15_sf6 geometry: W4-17:sf6 reference_value: 479.442 group: non-MR tags: "singlet, F,S" - !ruby/object:ProtocolDataset::DataSetItem name: 16 oxadiazole shortname: 16_oxadiazole geometry: W4-17:oxadiazole reference_value: 705.156 group: non-MR tags: "singlet, H,C,N,O" - !ruby/object:ProtocolDataset::DataSetItem name: 17 dioxetan2one shortname: 17_dioxetan2one geometry: W4-17:dioxetan2one reference_value: 751.504 group: non-MR tags: "singlet, H,C,O" - !ruby/object:ProtocolDataset::DataSetItem name: 18 dioxetane shortname: 18_dioxetane geometry: W4-17:dioxetane reference_value: 748.702 group: non-MR tags: "singlet, H,C,O" - !ruby/object:ProtocolDataset::DataSetItem name: 19 dithiotane shortname: 19_dithiotane geometry: W4-17:dithiotane reference_value: 682.157 group: non-MR tags: "singlet, H,C,S" - !ruby/object:ProtocolDataset::DataSetItem name: 20 borole shortname: 20_borole geometry: W4-17:borole reference_value: 1056.791 group: non-MR tags: "singlet, H,B,C" - !ruby/object:ProtocolDataset::DataSetItem name: 21 c2cl4 shortname: 21_c2cl4 geometry: W4-17:c2cl4 reference_value: 467.236 group: non-MR tags: "singlet, C,Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 22 c2f4 shortname: 22_c2f4 geometry: W4-17:c2f4 reference_value: 587.424 group: non-MR tags: "singlet, C,F" - !ruby/object:ProtocolDataset::DataSetItem name: 23 cis-c2f2cl2 shortname: 23_cis-c2f2cl2 geometry: W4-17:cis-c2f2cl2 reference_value: 525.42 group: non-MR tags: "singlet, C,F,Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 24 trans-c2f2cl2 shortname: 24_trans-c2f2cl2 geometry: W4-17:trans-c2f2cl2 reference_value: 525.792 group: non-MR tags: "singlet, C,F,Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 25 cyclopentadiene shortname: 25_cyclopentadiene geometry: W4-17:cyclopentadiene reference_value: 1180.925 group: non-MR tags: "singlet, H,C" - !ruby/object:ProtocolDataset::DataSetItem name: 26 formic-anhydride shortname: 26_formic-anhydride geometry: W4-17:formic-anhydride reference_value: 755.426 group: non-MR tags: "singlet, H,C,O" - !ruby/object:ProtocolDataset::DataSetItem name: 27 furan shortname: 27_furan geometry: W4-17:furan reference_value: 993.909 group: non-MR tags: "singlet, H,C,O" - !ruby/object:ProtocolDataset::DataSetItem name: 28 oxetane shortname: 28_oxetane geometry: W4-17:oxetane reference_value: 947.068 group: non-MR tags: "singlet, H,C,O" - !ruby/object:ProtocolDataset::DataSetItem name: 29 pyrrole shortname: 29_pyrrole geometry: W4-17:pyrrole reference_value: 1071.821 group: non-MR tags: "singlet, H,C,N" - !ruby/object:ProtocolDataset::DataSetItem name: 30 silole shortname: 30_silole geometry: W4-17:silole reference_value: 1099.017 group: non-MR tags: "singlet, H,C,Si" - !ruby/object:ProtocolDataset::DataSetItem name: 31 thiophene shortname: 31_thiophene geometry: W4-17:thiophene reference_value: 963.256 group: non-MR tags: "singlet, H,C,S" - !ruby/object:ProtocolDataset::DataSetItem name: 32 beta-lactim shortname: 32_beta-lactim geometry: W4-17:beta-lactim reference_value: 992.722 group: non-MR tags: "singlet, H,C,N,O" - !ruby/object:ProtocolDataset::DataSetItem name: 33 clf5 shortname: 33_clf5 geometry: W4-17:clf5 reference_value: 183.356 group: MR tags: "singlet, F,Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 34 clf3 shortname: 34_clf3 geometry: W4-17:clf3 reference_value: 126.312 group: MR tags: "singlet, F,Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 35 pf3 shortname: 35_pf3 geometry: W4-17:pf3 reference_value: 363.498 group: non-MR tags: "singlet, F,P" - !ruby/object:ProtocolDataset::DataSetItem name: 36 hoclo2 shortname: 36_hoclo2 geometry: W4-17:hoclo2 reference_value: 270.537 group: non-MR tags: "singlet, H,O,Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 37 h2no shortname: 37_h2no geometry: W4-17:h2no reference_value: 274.418 group: non-MR tags: "doublet, H,N,O" - !ruby/object:ProtocolDataset::DataSetItem name: 38 nh2oh shortname: 38_nh2oh geometry: W4-17:nh2oh reference_value: 359.225 group: non-MR tags: "singlet, H,N,O" - !ruby/object:ProtocolDataset::DataSetItem name: 39 cyclopropane shortname: 39_cyclopropane geometry: W4-17:cyclopropane reference_value: 853.353 group: non-MR tags: "singlet, H,C" - !ruby/object:ProtocolDataset::DataSetItem name: 40 cyclopropene shortname: 40_cyclopropene geometry: W4-17:cyclopropene reference_value: 681.329 group: non-MR tags: "singlet, H,C" - !ruby/object:ProtocolDataset::DataSetItem name: 41 ch3ph2 shortname: 41_ch3ph2 geometry: W4-17:ch3ph2 reference_value: 538.65 group: non-MR tags: "singlet, H,C,P" - !ruby/object:ProtocolDataset::DataSetItem name: 42 nh2f shortname: 42_nh2f geometry: W4-17:nh2f reference_value: 255.924 group: non-MR tags: "singlet, H,N,F" - !ruby/object:ProtocolDataset::DataSetItem name: 43 cclh3 shortname: 43_cclh3 geometry: W4-17:cclh3 reference_value: 394.796 group: non-MR tags: "singlet, H,C,Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 44 clno shortname: 44_clno geometry: W4-17:clno reference_value: 190.737 group: non-MR tags: "singlet, N,O,Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 45 tetrahedrane shortname: 45_tetrahedrane geometry: W4-17:tetrahedrane reference_value: 792.645 group: non-MR tags: "singlet, H,C" - !ruby/object:ProtocolDataset::DataSetItem name: 46 n-butane shortname: 46_n-butane geometry: W4-17:n-butane reference_value: 1301.813 group: non-MR tags: "singlet, H,C" - !ruby/object:ProtocolDataset::DataSetItem name: 47 c2cl2 shortname: 47_c2cl2 geometry: W4-17:c2cl2 reference_value: 347.997 group: non-MR tags: "singlet, C,Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 48 c2clh3 shortname: 48_c2clh3 geometry: W4-17:c2clh3 reference_value: 542.891 group: non-MR tags: "singlet, H,C,Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 49 c2clh5 shortname: 49_c2clh5 geometry: W4-17:c2clh5 reference_value: 691.472 group: non-MR tags: "singlet, H,C,Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 50 c2clh shortname: 50_c2clh geometry: W4-17:c2clh reference_value: 377.071 group: non-MR tags: "singlet, H,C,Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 51 ccl2h2 shortname: 51_ccl2h2 geometry: W4-17:ccl2h2 reference_value: 369.457 group: non-MR tags: "singlet, H,C,Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 52 ccl2o shortname: 52_ccl2o geometry: W4-17:ccl2o reference_value: 344.57 group: non-MR tags: "singlet, C,O,Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 53 ccl3h shortname: 53_ccl3h geometry: W4-17:ccl3h reference_value: 342.245 group: non-MR tags: "singlet, H,C,Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 54 ccl4 shortname: 54_ccl4 geometry: W4-17:ccl4 reference_value: 311.37 group: non-MR tags: "singlet, C,Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 55 cf2cl2 shortname: 55_cf2cl2 geometry: W4-17:cf2cl2 reference_value: 389.01 group: non-MR tags: "singlet, C,F,Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 56 fno shortname: 56_fno geometry: W4-17:fno reference_value: 214.629 group: non-MR tags: "singlet, N,O,F" - !ruby/object:ProtocolDataset::DataSetItem name: 57 ch2clf shortname: 57_ch2clf geometry: W4-17:ch2clf reference_value: 401.064 group: non-MR tags: "singlet, H,C,F,Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 58 chf3 shortname: 58_chf3 geometry: W4-17:chf3 reference_value: 457.734 group: non-MR tags: "singlet, H,C,F" - !ruby/object:ProtocolDataset::DataSetItem name: 59 clcof shortname: 59_clcof geometry: W4-17:clcof reference_value: 381.279 group: non-MR tags: "singlet, C,O,F,Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 60 formamide shortname: 60_formamide geometry: W4-17:formamide reference_value: 567.408 group: non-MR tags: "singlet, H,C,N,O" - !ruby/object:ProtocolDataset::DataSetItem name: 61 cyclobutadiene shortname: 61_cyclobutadiene geometry: W4-17:cyclobutadiene reference_value: 820.06 group: non-MR tags: "singlet, H,C" - !ruby/object:ProtocolDataset::DataSetItem name: 62 allyl shortname: 62_allyl geometry: W4-17:allyl reference_value: 766.251 group: non-MR tags: "doublet, H,C" - !ruby/object:ProtocolDataset::DataSetItem name: 63 cyclopropyl shortname: 63_cyclopropyl geometry: W4-17:cyclopropyl reference_value: 737.091 group: non-MR tags: "doublet, H,C" - !ruby/object:ProtocolDataset::DataSetItem name: 64 h2ccn shortname: 64_h2ccn geometry: W4-17:h2ccn reference_value: 512.204 group: non-MR tags: "doublet, H,C,N" - !ruby/object:ProtocolDataset::DataSetItem name: 65 oxirene shortname: 65_oxirene geometry: W4-17:oxirene reference_value: 455.33 group: non-MR tags: "singlet, H,C,O" - !ruby/object:ProtocolDataset::DataSetItem name: 66 oxirane shortname: 66_oxirane geometry: W4-17:oxirane reference_value: 650.7 group: non-MR tags: "singlet, H,C,O" - !ruby/object:ProtocolDataset::DataSetItem name: 67 dioxirane shortname: 67_dioxirane geometry: W4-17:dioxirane reference_value: 409.17 group: non-MR tags: "singlet, H,C,O" - !ruby/object:ProtocolDataset::DataSetItem name: 68 ketene shortname: 68_ketene geometry: W4-17:ketene reference_value: 532.7 group: non-MR tags: "singlet, H,C,O" - !ruby/object:ProtocolDataset::DataSetItem name: 69 acetaldehyde shortname: 69_acetaldehyde geometry: W4-17:acetaldehyde reference_value: 677.07 group: non-MR tags: "singlet, H,C,O" - !ruby/object:ProtocolDataset::DataSetItem name: 70 formic shortname: 70_formic geometry: W4-17:formic reference_value: 500.9 group: non-MR tags: "singlet, H,C,O" - !ruby/object:ProtocolDataset::DataSetItem name: 71 methanol shortname: 71_methanol geometry: W4-17:methanol reference_value: 512.86 group: non-MR tags: "singlet, H,C,O" - !ruby/object:ProtocolDataset::DataSetItem name: 72 ethanol shortname: 72_ethanol geometry: W4-17:ethanol reference_value: 810.39 group: non-MR tags: "singlet, H,C,O" - !ruby/object:ProtocolDataset::DataSetItem name: 73 glyoxal shortname: 73_glyoxal geometry: W4-17:glyoxal reference_value: 633.91 group: non-MR tags: "singlet, H,C,O" - !ruby/object:ProtocolDataset::DataSetItem name: 74 t-hcoh shortname: 74_t-hcoh geometry: W4-17:t-hcoh reference_value: 321.87 group: non-MR tags: "singlet, H,C,O" - !ruby/object:ProtocolDataset::DataSetItem name: 75 c-hcoh shortname: 75_c-hcoh geometry: W4-17:c-hcoh reference_value: 317.04 group: non-MR tags: "singlet, H,C,O" - !ruby/object:ProtocolDataset::DataSetItem name: 76 hcnh shortname: 76_hcnh geometry: W4-17:hcnh reference_value: 335.9 group: non-MR tags: "doublet, H,C,N" - !ruby/object:ProtocolDataset::DataSetItem name: 77 hocn shortname: 77_hocn geometry: W4-17:hocn reference_value: 409.36 group: non-MR tags: "singlet, H,C,N,O" - !ruby/object:ProtocolDataset::DataSetItem name: 78 honc shortname: 78_honc geometry: W4-17:honc reference_value: 349.45 group: non-MR tags: "singlet, H,C,N,O" - !ruby/object:ProtocolDataset::DataSetItem name: 79 hnco shortname: 79_hnco geometry: W4-17:hnco reference_value: 434 group: non-MR tags: "singlet, H,C,N,O" - !ruby/object:ProtocolDataset::DataSetItem name: 80 hcno shortname: 80_hcno geometry: W4-17:hcno reference_value: 364.18 group: non-MR tags: "singlet, H,C,N,O" - !ruby/object:ProtocolDataset::DataSetItem name: 81 c-n2h2 shortname: 81_c-n2h2 geometry: W4-17:c-n2h2 reference_value: 290.85 group: non-MR tags: "singlet, H,N" - !ruby/object:ProtocolDataset::DataSetItem name: 82 hnnn shortname: 82_hnnn geometry: W4-17:hnnn reference_value: 331.35 group: non-MR tags: "singlet, H,N" - !ruby/object:ProtocolDataset::DataSetItem name: 83 hnc shortname: 83_hnc geometry: W4-17:hnc reference_value: 297.95 group: non-MR tags: "singlet, H,C,N" - !ruby/object:ProtocolDataset::DataSetItem name: 84 t-hono shortname: 84_t-hono geometry: W4-17:t-hono reference_value: 311.87 group: non-MR tags: "singlet, H,N,O" - !ruby/object:ProtocolDataset::DataSetItem name: 85 c-hono shortname: 85_c-hono geometry: W4-17:c-hono reference_value: 311.44 group: non-MR tags: "singlet, H,N,O" - !ruby/object:ProtocolDataset::DataSetItem name: 86 nh2cl shortname: 86_nh2cl geometry: W4-17:nh2cl reference_value: 246.92 group: non-MR tags: "singlet, H,N,Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 87 t-hooo shortname: 87_t-hooo geometry: W4-17:t-hooo reference_value: 232.38 group: non-MR tags: "doublet, H,O" - !ruby/object:ProtocolDataset::DataSetItem name: 88 c-hooo shortname: 88_c-hooo geometry: W4-17:c-hooo reference_value: 232.18 group: non-MR tags: "doublet, H,O" - !ruby/object:ProtocolDataset::DataSetItem name: 89 ch3f shortname: 89_ch3f geometry: W4-17:ch3f reference_value: 422.19 group: non-MR tags: "singlet, H,C,F" - !ruby/object:ProtocolDataset::DataSetItem name: 90 ch2f2 shortname: 90_ch2f2 geometry: W4-17:ch2f2 reference_value: 436.63 group: non-MR tags: "singlet, H,C,F" - !ruby/object:ProtocolDataset::DataSetItem name: 91 cf4 shortname: 91_cf4 geometry: W4-17:cf4 reference_value: 476.36 group: non-MR tags: "singlet, C,F" - !ruby/object:ProtocolDataset::DataSetItem name: 92 sih3f shortname: 92_sih3f geometry: W4-17:sih3f reference_value: 381 group: non-MR tags: "singlet, H,F,Si" - !ruby/object:ProtocolDataset::DataSetItem name: 93 sif4 shortname: 93_sif4 geometry: W4-17:sif4 reference_value: 573.96 group: non-MR tags: "singlet, F,Si" - !ruby/object:ProtocolDataset::DataSetItem name: 94 c2h3f shortname: 94_c2h3f geometry: W4-17:c2h3f reference_value: 572.95 group: non-MR tags: "singlet, H,C,F" - !ruby/object:ProtocolDataset::DataSetItem name: 95 c2h5f shortname: 95_c2h5f geometry: W4-17:c2h5f reference_value: 720.53 group: non-MR tags: "singlet, H,C,F" - !ruby/object:ProtocolDataset::DataSetItem name: 96 fccf shortname: 96_fccf geometry: W4-17:fccf reference_value: 384.5 group: non-MR tags: "singlet, C,F" - !ruby/object:ProtocolDataset::DataSetItem name: 97 hccf shortname: 97_hccf geometry: W4-17:hccf reference_value: 397.53 group: non-MR tags: "singlet, H,C,F" - !ruby/object:ProtocolDataset::DataSetItem name: 98 hcof shortname: 98_hcof geometry: W4-17:hcof reference_value: 402.62 group: non-MR tags: "singlet, H,C,O,F" - !ruby/object:ProtocolDataset::DataSetItem name: 99 f2co shortname: 99_f2co geometry: W4-17:f2co reference_value: 418.95 group: non-MR tags: "singlet, C,O,F" - !ruby/object:ProtocolDataset::DataSetItem name: 100 ch2-sing shortname: 100_ch2-sing geometry: W4-17:ch2-sing reference_value: 181.18 group: non-MR tags: "singlet, H,C" - !ruby/object:ProtocolDataset::DataSetItem name: 101 propane shortname: 101_propane geometry: W4-17:propane reference_value: 1007.2 group: non-MR tags: "singlet, H,C" - !ruby/object:ProtocolDataset::DataSetItem name: 102 propene shortname: 102_propene geometry: W4-17:propene reference_value: 860.92 group: non-MR tags: "singlet, H,C" - !ruby/object:ProtocolDataset::DataSetItem name: 103 propyne shortname: 103_propyne geometry: W4-17:propyne reference_value: 704.99 group: non-MR tags: "singlet, H,C" - !ruby/object:ProtocolDataset::DataSetItem name: 104 allene shortname: 104_allene geometry: W4-17:allene reference_value: 703.48 group: non-MR tags: "singlet, H,C" - !ruby/object:ProtocolDataset::DataSetItem name: 105 b2h6 shortname: 105_b2h6 geometry: W4-17:b2h6 reference_value: 606.83 group: non-MR tags: "singlet, H,B" - !ruby/object:ProtocolDataset::DataSetItem name: 106 bhf2 shortname: 106_bhf2 geometry: W4-17:bhf2 reference_value: 409.75 group: non-MR tags: "singlet, H,B,F" - !ruby/object:ProtocolDataset::DataSetItem name: 107 bf3 shortname: 107_bf3 geometry: W4-17:bf3 reference_value: 469.15 group: non-MR tags: "singlet, B,F" - !ruby/object:ProtocolDataset::DataSetItem name: 108 c2h6 shortname: 108_c2h6 geometry: W4-17:c2h6 reference_value: 712.67 group: non-MR tags: "singlet, H,C" - !ruby/object:ProtocolDataset::DataSetItem name: 109 h2cn shortname: 109_h2cn geometry: W4-17:h2cn reference_value: 343.45 group: non-MR tags: "doublet, H,C,N" - !ruby/object:ProtocolDataset::DataSetItem name: 110 nccn shortname: 110_nccn geometry: W4-17:nccn reference_value: 501.35 group: non-MR tags: "singlet, C,N" - !ruby/object:ProtocolDataset::DataSetItem name: 111 ch2nh2 shortname: 111_ch2nh2 geometry: W4-17:ch2nh2 reference_value: 481.87 group: non-MR tags: "doublet, H,C,N" - !ruby/object:ProtocolDataset::DataSetItem name: 112 ch3nh shortname: 112_ch3nh geometry: W4-17:ch3nh reference_value: 474.24 group: non-MR tags: "doublet, H,C,N" - !ruby/object:ProtocolDataset::DataSetItem name: 113 ch3nh2 shortname: 113_ch3nh2 geometry: W4-17:ch3nh2 reference_value: 581.91 group: non-MR tags: "singlet, H,C,N" - !ruby/object:ProtocolDataset::DataSetItem name: 114 cf2 shortname: 114_cf2 geometry: W4-17:cf2 reference_value: 257.63 group: non-MR tags: "singlet, C,F" - !ruby/object:ProtocolDataset::DataSetItem name: 115 n2h shortname: 115_n2h geometry: W4-17:n2h reference_value: 224.58 group: non-MR tags: "doublet, H,N" - !ruby/object:ProtocolDataset::DataSetItem name: 116 t-n2h2 shortname: 116_t-n2h2 geometry: W4-17:t-n2h2 reference_value: 296.25 group: non-MR tags: "singlet, H,N" - !ruby/object:ProtocolDataset::DataSetItem name: 117 n2h4 shortname: 117_n2h4 geometry: W4-17:n2h4 reference_value: 437.94 group: non-MR tags: "singlet, H,N" - !ruby/object:ProtocolDataset::DataSetItem name: 118 fo2 shortname: 118_fo2 geometry: W4-17:fo2 reference_value: 133.71 group: MR tags: "doublet, O,F" - !ruby/object:ProtocolDataset::DataSetItem name: 119 foof shortname: 119_foof geometry: W4-17:foof reference_value: 151 group: MR tags: "singlet, O,F" - !ruby/object:ProtocolDataset::DataSetItem name: 120 alf3 shortname: 120_alf3 geometry: W4-17:alf3 reference_value: 428.32 group: non-MR tags: "singlet, F,Al" - !ruby/object:ProtocolDataset::DataSetItem name: 121 si2h6 shortname: 121_si2h6 geometry: W4-17:si2h6 reference_value: 533.72 group: non-MR tags: "singlet, H,Si" - !ruby/object:ProtocolDataset::DataSetItem name: 122 p4 shortname: 122_p4 geometry: W4-17:p4 reference_value: 289.87 group: non-MR tags: "singlet, P" - !ruby/object:ProtocolDataset::DataSetItem name: 123 so2 shortname: 123_so2 geometry: W4-17:so2 reference_value: 258.8 group: non-MR tags: "singlet, O,S" - 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!ruby/object:ProtocolDataset::DataSetItem name: 194 hcl shortname: 194_hcl geometry: W4-17:hcl reference_value: 106.44 group: non-MR tags: "singlet, H,Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 195 so shortname: 195_so geometry: W4-17:so reference_value: 125.34 group: non-MR tags: "triplet, O,S" - !ruby/object:ProtocolDataset::DataSetItem name: 196 clo shortname: 196_clo geometry: W4-17:clo reference_value: 64.59 group: non-MR tags: "doublet, O,Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 197 clf shortname: 197_clf geometry: W4-17:clf reference_value: 61.4 group: non-MR tags: "singlet, F,Cl" - !ruby/object:ProtocolDataset::DataSetItem name: 198 p2 shortname: 198_p2 geometry: W4-17:p2 reference_value: 117.33 group: non-MR tags: "singlet, P" - !ruby/object:ProtocolDataset::DataSetItem name: 199 s2 shortname: 199_s2 geometry: W4-17:s2 reference_value: 102.81 group: non-MR tags: "triplet, S" - !ruby/object:ProtocolDataset::DataSetItem name: 200 cl2 shortname: 200_cl2 geometry: W4-17:cl2 reference_value: 57.87 group: non-MR tags: "singlet, Cl" #=============================================================================== # Alternative data #=============================================================================== alternative_reference: # Additional reference data from the original paper: # Enonrel - Zero-point exclusive, nonrelativistic, clamped-nuclei FCI/CBS total atomization energies. # Erel+ZPVE - ZPVE-inclusive, all-electron, relativistic, DBOC-inclusive FCI/CBS total atomization energies at 0 K (TAE0) for comparison with experiment. "Enonrel": [ 1001.542, 1013.069, 1150.396, 1597.309, 1368.800, 803.970, 335.412, 791.944, 561.305, 471.670, 149.125, 169.836, 204.289, 561.565, 485.425, 706.069, 753.117, 750.002, 684.391, 1057.669, 471.760, 590.066, 529.019, 529.390, 1181.901, 757.007, 995.125, 948.139, 1072.798, 1100.905, 964.987, 993.865, 186.794, 128.547, 365.599, 273.177, 274.970, 359.723, 853.968, 681.940, 539.303, 256.470, 396.046, 191.958, 793.489, 1302.630, 350.586, 544.317, 692.913, 378.516, 371.701, 347.085, 345.416, 315.419, 392.237, 215.427, 402.838, 459.564, 383.378, 568.150, 820.838, 766.855, 737.718, 512.654, 456.030, 651.490, 410.010, 533.440, 677.850, 501.870, 513.470, 811.200, 635.050, 322.460, 317.640, 336.210, 410.020, 350.110, 434.680, 364.910, 291.080, 331.720, 298.180, 312.610, 312.170, 248.040, 233.270, 233.070, 422.960, 437.935, 478.740, 382.740, 577.760, 573.870, 721.480, 386.060, 398.450, 403.720, 420.610, 181.440, 1007.890, 861.550, 705.570, 704.070, 607.020, 410.960, 470.960, 713.040, 343.710, 501.960, 482.240, 474.600, 582.260, 258.770, 224.820, 296.490, 438.240, 134.690, 152.340, 430.960, 535.880, 290.570, 260.580, 346.890, 335.730, 280.760, 208.750, 168.350, 234.330, 177.320, 312.640, 285.420, 128.090, 126.340, 101.430, 105.810, 132.710, 359.920, 446.080, 564.100, 439.450, 279.430, 374.650, 390.140, 205.900, 227.870, 270.850, 147.430, 175.540, 269.080, 93.780, 166.230, 165.140, 67.470, 84.980, 281.280, 105.240, 182.530, 83.090, 182.580, 313.420, 158.660, 73.580, 213.170, 163.790, 122.620, 73.930, 324.950, 193.040, 142.720, 172.210, 109.500, 107.200, 141.640, 232.980, 84.220, 190.740, 307.870, 420.440, 266.170, 405.540, 298.010, 147.030, 228.480, 259.730, 181.360, 152.750, 120.820, 53.070, 39.050, 242.270, 87.730, 183.910, 107.490, 126.470, 65.440, 62.800, 117.610, 104.250, 59.750 ] "Erel+ZPVE": [ 947.166, 959.699, 1080.856, 1496.829, 1305.434, 764.355, 313.861, 769.966, 543.450, 455.568, 142.498, 159.898, 192.058, 545.734, 466.282, 676.856, 723.294, 709.452, 646.567, 1009.291, 457.586, 573.984, 513.940, 514.302, 1123.695, 729.046, 950.569, 893.178, 1020.691, 1048.227, 921.976, 942.762, 174.846, 121.922, 358.178, 257.247, 258.268, 334.135, 802.913, 646.639, 504.810, 238.774, 371.306, 186.787, 755.795, 1220.023, 341.197, 516.461, 650.112, 365.341, 351.127, 338.050, 329.795, 305.340, 380.820, 210.159, 381.724, 441.984, 373.709, 539.298, 782.290, 725.171, 695.541, 492.784, 437.280, 615.020, 388.920, 513.100, 642.580, 479.800, 480.940, 760.680, 610.970, 305.270, 300.860, 319.890, 395.980, 336.830, 420.730, 352.230, 273.690, 318.060, 288.270, 299.740, 299.310, 230.540, 220.740, 221.150, 397.680, 416.000, 465.500, 363.690, 565.920, 545.630, 678.230, 376.200, 385.080, 389.550, 410.040, 170.870, 943.000, 811.560, 670.470, 669.400, 567.530, 398.730, 461.320, 666.280, 327.950, 491.500, 451.020, 444.220, 542.220, 253.260, 216.450, 278.680, 404.760, 130.150, 146.000, 423.480, 503.090, 285.960, 254.420, 336.120, 328.650, 274.670, 203.580, 163.970, 228.150, 172.710, 305.600, 278.790, 122.320, 121.880, 96.940, 103.550, 130.350, 345.100, 423.060, 532.110, 414.410, 270.660, 357.510, 381.940, 196.780, 221.610, 263.430, 142.330, 165.970, 252.080, 89.420, 156.730, 157.680, 65.850, 81.490, 264.810, 102.620, 179.950, 78.340, 170.580, 303.210, 149.320, 70.840, 200.910, 161.760, 120.630, 70.650, 304.160, 190.370, 140.620, 169.590, 103.280, 101.760, 135.270, 219.320, 79.990, 179.860, 289.080, 392.460, 257.040, 388.700, 276.530, 144.070, 225.000, 256.150, 178.180, 149.800, 117.960, 51.170, 36.950, 227.360, 83.680, 173.580, 102.200, 123.700, 63.370, 60.280, 116.220, 101.770, 57.070 ]