--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: A24 references: "10.1021/ct400057w": "Řezáč, J.; Hobza, P. J. Chem. Theory Comput. 2013, 9, 2151–2155." text: "Accurate CCSD(T)/CBS interaction energies in small noncovalent complexes" method_energy: | CCSD(T)/CBS, frozen core, counterpoise-corrected 3-point extrapolation from aug-cc-pVTZ, aug-cc-pVQZ and aug-cc-pV5Z method_geometry: | CCSD(T)/CBS, frozen core, counterpoise-corrected MP2 extrapolated from aug-cc-pVTZ and aug-cc-pVQZ dCCSD(T) in aug-cc-pVDZ groups_by: by the type of the interaction groups: - H-bond - dispersion - other - stack global_setup: job: interaction molecule_a: selection: "auto" charge: 0 multiplicity: 1 molecule_b: selection: "auto" charge: 0 multiplicity: 1 #=============================================================================== # Items #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: 01 water ... ammonia shortname: 01_water_ammonia geometry: A24:01 reference_value: -6.493378 setup: {} group: H-bond tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: 02 water dimer shortname: 02_water_dimer geometry: A24:02 reference_value: -5.005935 setup: {} group: H-bond tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: 03 HCN dimer shortname: 03_HCN_dimer geometry: A24:03 reference_value: -4.744718 setup: {} group: H-bond tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: 04 HF dimer shortname: 04_HF_dimer geometry: A24:04 reference_value: -4.581237 setup: {} group: H-bond tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: 05 ammonia dimer shortname: 05_ammonia_dimer geometry: A24:05 reference_value: -3.136516 setup: {} group: H-bond tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: 06 HF ... methane shortname: 06_HF_methane geometry: A24:06 reference_value: -1.654476 setup: {} group: other tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: 07 ammonia ... methane shortname: 07_ammonia_methane geometry: A24:07 reference_value: -0.764673 setup: {} group: other tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: 08 water ... methane shortname: 08_water_methane geometry: A24:08 reference_value: -0.663422 setup: {} group: other tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: 09 formaldehyde dimer shortname: 09_formaldehyde_dimer geometry: A24:09 reference_value: -4.554256 setup: {} group: other tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: 10 water ... ethene shortname: 10_water_ethene geometry: A24:10 reference_value: -2.556773 setup: {} group: other tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: 11 formaldehyde ... ethene shortname: 11_formaldehyde_ethene geometry: A24:11 reference_value: -1.621070 setup: {} group: other tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: 12 ethyne dimer shortname: 12_ethyne_dimer geometry: A24:12 reference_value: -1.524047 setup: {} group: other tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: 13 ammonia ... ethene shortname: 13_ammonia_ethene geometry: A24:13 reference_value: -1.373594 setup: {} group: other tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: 14 ethene dimer shortname: 14_ethene_dimer geometry: A24:14 reference_value: -1.090361 setup: {} group: other tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: 15 methane ... ethene shortname: 15_methane_ethene geometry: A24:15 reference_value: -0.502478 setup: {} group: dispersion tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: 16 borane ... methane shortname: 16_borane_methane geometry: A24:16 reference_value: -1.484653 setup: {} group: dispersion tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: 17 methane ... ethane shortname: 17_methane_ethane geometry: A24:17 reference_value: -0.827355 setup: {} group: dispersion tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: 18 methane ... ethane shortname: 18_methane_ethane geometry: A24:18 reference_value: -0.607119 setup: {} group: dispersion tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: 19 methane dimer shortname: 19_methane_dimer geometry: A24:19 reference_value: -0.532617 setup: {} group: dispersion tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: 20 Ar ... methane shortname: 20_Ar_methane geometry: A24:20 reference_value: -0.404545 setup: {} group: dispersion tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: 21 Ar ... ethene shortname: 21_Ar_ethene geometry: A24:21 reference_value: -0.364342 setup: {} group: dispersion tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: 22 ethene ... ethyne shortname: 22_ethene_ethyne geometry: A24:22 reference_value: 0.821219 setup: {} group: stack tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: 23 ethene dimer shortname: 23_ethene_dimer geometry: A24:23 reference_value: 0.933912 setup: {} group: stack tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: 24 ethyne dimer shortname: 24_ethyne_dimer geometry: A24:24 reference_value: 1.115355 setup: {} group: stack tags: "" #=============================================================================== # Alternative data #=============================================================================== # DFT-SAPT decompositions in aug-cc-pV(D,T,Q,5) basis sets # DFT-SAPT extrapolated dispersion, and total interaction energy based on it # (Default MOLPRO setup, PBE0AC functional, shifts calculated in aTZ) alternative_reference: # DFT-SAPT in aug-cc-pVDZ "E1pol/aDZ": [ -10.941, -7.809, -5.749, -6.376, -4.758, -1.412, -0.992, -0.725, -6.659, -3.327, -1.596, -1.825, -1.603, -0.713, -0.398, -1.558, -0.393, -0.262, -0.231, -0.190, -0.176, -0.196, -0.202, 0.200 ] "E1exch/aDZ": [ 11.117, 7.546, 4.204, 6.039, 4.525, 2.564, 1.436, 1.075, 8.368, 3.769, 2.186, 2.087, 1.954, 1.545, 0.712, 4.171, 1.336, 0.967, 0.855, 0.617, 0.510, 3.008, 3.104, 2.940 ] "E2ind/aDZ": [ -5.386, -3.190, -1.555, -3.039, -1.439, -1.474, -0.421, -0.311, -3.656, -1.694, -0.708, -0.627, -0.584, -0.337, -0.119, -1.268, -0.177, -0.132, -0.120, -0.189, -0.253, -0.867, -0.807, -0.920 ] "E2ind_exch/aDZ": [ 3.343, 1.909, 0.645, 1.620, 0.941, 0.590, 0.176, 0.145, 2.768, 1.018, 0.501, 0.390, 0.360, 0.262, 0.076, 0.796, 0.163, 0.125, 0.114, 0.184, 0.238, 0.790, 0.727, 0.843 ] "E2disp/aDZ": [ -3.310, -2.397, -1.711, -1.696, -2.123, -1.408, -1.001, -0.803, -4.065, -2.107, -2.040, -1.385, -1.545, -1.994, -0.887, -2.733, -1.706, -1.276, -1.115, -0.721, -0.635, -2.270, -2.568, -1.998 ] "E2disp_exch/aDZ": [ 0.752, 0.470, 0.228, 0.285, 0.361, 0.156, 0.148, 0.097, 0.667, 0.316, 0.250, 0.170, 0.198, 0.207, 0.090, 0.311, 0.158, 0.118, 0.100, 0.061, 0.056, 0.397, 0.436, 0.357 ] "deltaHF/aDZ": [ -1.463, -0.852, -0.544, -0.686, -0.297, -0.287, -0.115, -0.079, -1.172, -0.540, -0.259, -0.289, -0.251, -0.238, -0.084, -0.545, -0.058, -0.038, -0.033, -0.023, -0.035, -0.164, -0.209, -0.123 ] "E1_sum/aDZ": [ 0.175, -0.263, -1.545, -0.337, -0.233, 1.152, 0.444, 0.350, 1.709, 0.442, 0.590, 0.262, 0.351, 0.832, 0.314, 2.613, 0.943, 0.705, 0.624, 0.427, 0.334, 2.811, 2.903, 3.140 ] "E2ind_sum/aDZ": [ -2.043, -1.281, -0.910, -1.419, -0.498, -0.885, -0.245, -0.167, -0.888, -0.676, -0.207, -0.236, -0.224, -0.074, -0.044, -0.473, -0.014, -0.007, -0.006, -0.005, -0.015, -0.077, -0.080, -0.078 ] "E2disp_sum/aDZ": [ -2.557, -1.926, -1.483, -1.411, -1.762, -1.252, -0.853, -0.706, -3.397, -1.791, -1.790, -1.215, -1.346, -1.787, -0.797, -2.422, -1.548, -1.158, -1.014, -0.661, -0.578, -1.873, -2.132, -1.641 ] "SAPT_E/aDZ": [ -5.889, -4.323, -4.482, -3.853, -2.790, -1.272, -0.769, -0.602, -3.749, -2.566, -1.666, -1.477, -1.470, -1.267, -0.611, -0.827, -0.677, -0.498, -0.429, -0.261, -0.294, 0.698, 0.481, 1.298 ] # DFT-SAPT in aug-cc-pVTZ "E1pol/aTZ": [ -11.005, -7.821, -5.780, -6.349, -4.805, -1.546, -0.974, -0.716, -6.598, -3.392, -1.608, -1.842, -1.625, -0.717, -0.393, -1.591, -0.374, -0.246, -0.210, -0.183, -0.181, -0.178, -0.188, 0.224 ] "E1exch/aTZ": [ 11.142, 7.550, 4.224, 6.033, 4.540, 2.579, 1.432, 1.076, 8.346, 3.782, 2.198, 2.103, 1.964, 1.550, 0.711, 4.166, 1.328, 0.960, 0.845, 0.611, 0.512, 3.021, 3.131, 2.943 ] "E2ind/aTZ": [ -5.597, -3.345, -1.609, -3.189, -1.514, -1.545, -0.437, -0.330, -3.863, -1.761, -0.739, -0.651, -0.613, -0.354, -0.128, -1.407, -0.172, -0.130, -0.110, -0.177, -0.263, -0.934, -0.876, -0.987 ] "E2ind_exch/aTZ": [ 3.512, 2.031, 0.683, 1.724, 0.996, 0.608, 0.191, 0.161, 2.964, 1.058, 0.528, 0.408, 0.383, 0.277, 0.084, 0.911, 0.158, 0.125, 0.104, 0.174, 0.247, 0.856, 0.796, 0.908 ] "E2disp/aTZ": [ -3.874, -2.814, -1.937, -2.050, -2.457, -1.691, -1.113, -0.909, -4.746, -2.414, -2.307, -1.556, -1.729, -2.203, -0.962, -3.167, -1.880, -1.403, -1.235, -0.846, -0.766, -2.569, -2.852, -2.302 ] "E2disp_exch/aTZ": [ 0.881, 0.555, 0.278, 0.348, 0.429, 0.200, 0.172, 0.116, 0.796, 0.371, 0.292, 0.201, 0.230, 0.240, 0.102, 0.386, 0.180, 0.134, 0.114, 0.072, 0.069, 0.448, 0.486, 0.409 ] "deltaHF/aTZ": [ -1.495, -0.866, -0.555, -0.702, -0.307, -0.301, -0.117, -0.081, -1.179, -0.556, -0.263, -0.299, -0.257, -0.241, -0.085, -0.556, -0.058, -0.038, -0.032, -0.023, -0.038, -0.163, -0.208, -0.122 ] "E1_sum/aTZ": [ 0.137, -0.272, -1.556, -0.316, -0.265, 1.033, 0.458, 0.360, 1.747, 0.390, 0.589, 0.261, 0.339, 0.833, 0.318, 2.575, 0.954, 0.715, 0.635, 0.428, 0.331, 2.843, 2.943, 3.167 ] "E2ind_sum/aTZ": [ -2.085, -1.314, -0.926, -1.465, -0.519, -0.937, -0.246, -0.170, -0.899, -0.703, -0.211, -0.243, -0.231, -0.077, -0.044, -0.496, -0.014, -0.006, -0.005, -0.004, -0.017, -0.078, -0.080, -0.079 ] "E2disp_sum/aTZ": [ -2.993, -2.259, -1.659, -1.702, -2.028, -1.492, -0.942, -0.793, -3.950, -2.043, -2.015, -1.355, -1.498, -1.963, -0.860, -2.781, -1.700, -1.270, -1.121, -0.774, -0.697, -2.121, -2.366, -1.893 ] "SAPT_E/aTZ": [ -6.436, -4.711, -4.697, -4.185, -3.119, -1.697, -0.846, -0.683, -4.280, -2.912, -1.899, -1.637, -1.647, -1.448, -0.671, -1.258, -0.817, -0.599, -0.523, -0.373, -0.420, 0.480, 0.289, 1.073 ] # DFT-SAPT in aug-cc-pVQZ "E1pol/aQZ": [ -11.002, -7.831, -5.781, -6.381, -4.807, -1.536, -0.975, -0.716, -6.603, -3.384, -1.605, -1.843, -1.623, -0.716, -0.393, -1.585, -0.374, -0.245, -0.209, -0.181, -0.178, -0.174, -0.189, 0.228 ] "E1exch/aQZ": [ 11.136, 7.541, 4.224, 6.033, 4.540, 2.578, 1.432, 1.077, 8.341, 3.779, 2.196, 2.101, 1.961, 1.547, 0.711, 4.159, 1.325, 0.958, 0.842, 0.610, 0.513, 3.015, 3.125, 2.936 ] "E2ind/aQZ": [ -5.594, -3.339, -1.608, -3.200, -1.518, -1.548, -0.437, -0.331, -3.874, -1.763, -0.739, -0.652, -0.613, -0.354, -0.128, -1.408, -0.172, -0.130, -0.109, -0.180, -0.264, -0.936, -0.878, -0.991 ] "E2ind_exch/aQZ": [ 3.508, 2.019, 0.680, 1.722, 0.997, 0.610, 0.191, 0.162, 2.972, 1.059, 0.529, 0.408, 0.382, 0.277, 0.083, 0.910, 0.158, 0.125, 0.104, 0.176, 0.247, 0.857, 0.798, 0.911 ] "E2disp/aQZ": [ -4.020, -2.935, -1.994, -2.168, -2.544, -1.747, -1.145, -0.938, -4.950, -2.488, -2.383, -1.596, -1.775, -2.263, -0.983, -3.278, -1.924, -1.438, -1.268, -0.898, -0.811, -2.675, -2.957, -2.416 ] "E2disp_exch/aQZ": [ 0.927, 0.590, 0.294, 0.378, 0.453, 0.213, 0.181, 0.123, 0.845, 0.390, 0.309, 0.211, 0.242, 0.254, 0.107, 0.415, 0.190, 0.141, 0.121, 0.079, 0.076, 0.473, 0.511, 0.435 ] "deltaHF/aQZ": [ -1.501, -0.871, -0.558, -0.708, -0.308, -0.302, -0.116, -0.082, -1.179, -0.558, -0.263, -0.300, -0.257, -0.242, -0.085, -0.556, -0.058, -0.038, -0.032, -0.023, -0.038, -0.163, -0.208, -0.122 ] "E1_sum/aQZ": [ 0.134, -0.291, -1.557, -0.348, -0.266, 1.042, 0.457, 0.361, 1.738, 0.394, 0.591, 0.258, 0.338, 0.831, 0.317, 2.574, 0.952, 0.713, 0.633, 0.429, 0.334, 2.841, 2.936, 3.164 ] "E2ind_sum/aQZ": [ -2.086, -1.320, -0.928, -1.478, -0.521, -0.938, -0.247, -0.170, -0.903, -0.704, -0.211, -0.244, -0.231, -0.077, -0.044, -0.498, -0.014, -0.006, -0.005, -0.004, -0.017, -0.079, -0.080, -0.080 ] "E2disp_sum/aQZ": [ -3.094, -2.345, -1.700, -1.789, -2.092, -1.534, -0.964, -0.815, -4.105, -2.098, -2.075, -1.385, -1.533, -2.010, -0.877, -2.863, -1.734, -1.297, -1.147, -0.819, -0.735, -2.202, -2.446, -1.981 ] "SAPT_E/aQZ": [ -6.547, -4.827, -4.742, -4.324, -3.187, -1.732, -0.871, -0.705, -4.449, -2.966, -1.957, -1.671, -1.683, -1.497, -0.688, -1.343, -0.854, -0.628, -0.551, -0.417, -0.455, 0.397, 0.202, 0.981 ] # DFT-SAPT in aug-cc-pV5Z "E1pol/a5Z": [ -10.998, -7.827, -5.778, -6.379, -4.806, -1.535, -0.974, -0.715, -6.599, -3.383, -1.601, -1.841, -1.622, -0.713, -0.392, -1.583, -0.373, -0.245, -0.209, -0.181, -0.176, -0.173, -0.189, 0.228 ] "E1exch/a5Z": [ 11.135, 7.540, 4.222, 6.034, 4.540, 2.577, 1.432, 1.076, 8.339, 3.774, 2.191, 2.099, 1.960, 1.545, 0.709, 4.157, 1.325, 0.957, 0.842, 0.610, 0.510, 3.010, 3.123, 2.931 ] "E2ind/a5Z": [ -5.595, -3.342, -1.607, -3.204, -1.518, -1.547, -0.438, -0.332, -3.875, -1.762, -0.738, -0.652, -0.613, -0.353, -0.127, -1.407, -0.172, -0.130, -0.109, -0.180, -0.262, -0.935, -0.879, -0.989 ] "E2ind_exch/a5Z": [ 3.510, 2.022, 0.680, 1.725, 0.997, 0.610, 0.191, 0.162, 2.973, 1.058, 0.527, 0.408, 0.382, 0.277, 0.083, 0.909, 0.158, 0.124, 0.104, 0.176, 0.245, 0.856, 0.798, 0.909 ] "E2disp/a5Z": [ -4.068, -2.974, -2.013, -2.203, -2.574, -1.764, -1.155, -0.948, -5.031, -2.511, -2.409, -1.608, -1.788, -2.281, -0.989, -3.314, -1.938, -1.449, -1.280, -0.917, -0.832, -2.713, -2.994, -2.463 ] "E2disp_exch/a5Z": [ 0.944, 0.603, 0.301, 0.389, 0.462, 0.219, 0.184, 0.126, 0.868, 0.398, 0.316, 0.215, 0.246, 0.259, 0.108, 0.425, 0.194, 0.144, 0.124, 0.082, 0.080, 0.483, 0.521, 0.447 ] "deltaHF/a5Z": [ -1.502, -0.872, -0.558, -0.709, -0.308, -0.302, -0.116, -0.082, -1.179, -0.559, -0.263, -0.300, -0.258, -0.242, -0.085, -0.556, -0.058, -0.038, -0.032, -0.024, -0.039, -0.163, -0.208, -0.122 ] "E1_sum/a5Z": [ 0.137, -0.287, -1.556, -0.345, -0.266, 1.042, 0.458, 0.361, 1.740, 0.392, 0.590, 0.258, 0.338, 0.832, 0.316, 2.574, 0.951, 0.712, 0.633, 0.429, 0.334, 2.837, 2.934, 3.159 ] "E2ind_sum/a5Z": [ -2.085, -1.320, -0.927, -1.479, -0.521, -0.938, -0.247, -0.170, -0.902, -0.704, -0.211, -0.244, -0.231, -0.077, -0.044, -0.498, -0.014, -0.006, -0.005, -0.004, -0.017, -0.079, -0.081, -0.080 ] "E2disp_sum/a5Z": [ -3.124, -2.371, -1.712, -1.814, -2.112, -1.545, -0.971, -0.822, -4.163, -2.113, -2.094, -1.393, -1.542, -2.022, -0.881, -2.888, -1.744, -1.305, -1.156, -0.834, -0.752, -2.230, -2.472, -2.015 ] "SAPT_E/a5Z": [ -6.575, -4.850, -4.753, -4.347, -3.207, -1.743, -0.877, -0.713, -4.505, -2.984, -1.978, -1.679, -1.693, -1.508, -0.694, -1.368, -0.864, -0.636, -0.561, -0.433, -0.474, 0.364, 0.173, 0.942 ] # DFT-SAPT extrapolated to CBS # The total dispersion (E2disp_sum/CBS) extrapolated from aQZ and a5Z using the Helgaker formula # The interaction eergy at CBS is constructed from this dispersion and remaining terms from aQZ calculation "E2disp_sum/CBS": [ -3.157, -2.398, -1.725, -1.839, -2.133, -1.557, -0.979, -0.830, -4.224, -2.129, -2.114, -1.402, -1.552, -2.035, -0.886, -2.914, -1.755, -1.314, -1.166, -0.850, -0.770, -2.260, -2.500, -2.051 ] "SAPT_E/CBS": [ -6.607, -4.877, -4.766, -4.373, -3.229, -1.754, -0.885, -0.721, -4.566, -3.000, -1.998, -1.688, -1.703, -1.521, -0.699, -1.394, -0.875, -0.645, -0.571, -0.449, -0.492, 0.335, 0.145, 0.906 ]