#=============================================================================== # A24 data set # CCSD(T)/CBS, counterpoise-corrected # RI-MP2 extrapolated from aug-cc-pV(T,Q)Z # dCCSD(T) in aug-cc-pVDZ # numerical gradient, opt_quality: 0.01 #=============================================================================== # By number 1: 01-water_ammonia_Cs.xyz 2: 02-water_water_Cs.xyz 3: 03-HCN_HCN_Cxv.xyz 4: 04-HF_HF_Cs.xyz 5: 05-ammonia_ammonia_C2h.xyz 6: 06-methane_HF_C3v.xyz 7: 07-ammmonia_methane_C3v.xyz 8: 08-methane_water_Cs.xyz 9: 09-formaldehyde_formaldehyde_Cs.xyz 10: 10-ethene_wat_Cs.xyz 11: 11-ethene_formaldehyde_Cs.xyz 12: 12-ethyne_ethyne_C2v.xyz 13: 13-ethene_ammonia_Cs.xyz 14: 14-ethene_ethene_C2v.xyz 15: 15-methane_ethene_Cs.xyz 16: 16-borane_methane_Cs.xyz 17: 17-methane_ethane_Cs.xyz 18: 18-methane_ethane_C3.xyz 19: 19-methane_methane_D3d.xyz 20: 20-methane_Ar_C3v.xyz 21: 21-ethene_Ar_C2v.xyz 22: 22-ethene_ethyne_C2v.xyz 23: 23-ethene_ethene_D2h.xyz 24: 24-ethyne_ethyne_D2h.xyz # By name - homodimers "water_dimer": 02-water_water_Cs.xyz "hcn_dimer": 03-HCN_HCN_Cxv.xyz "hf_dimer": 04-HF_HF_Cs.xyz "formaldehyde_dimer": 09-formaldehyde_formaldehyde_Cs.xyz "ethyne_dimer": 12-ethyne_ethyne_C2v.xyz "ethene_dimer": 14-ethene_ethene_C2v.xyz "methane_dimer": 19-methane_methane_D3d.xyz "ethene_dimer": 23-ethene_ethene_D2h.xyz "ethyne_dimer": 24-ethyne_ethyne_D2h.xyz #=============================================================================== # A24 monomers # The same setup (without counterpoise correction) #=============================================================================== "acetylene": monomer_acetylene.xyz "ammonia": monomer_ammonia.xyz "borane": monomer_borane.xyz "ethane": monomer_ethane.xyz "ethylene": monomer_ethylene.xyz "formaldehyde": monomer_formaldehyde.xyz "HCN": monomer_HCN.xyz "HF": monomer_HF.xyz "methane": monomer_methane.xyz "water": monomer_water.xyz