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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Jan-2023 | /Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DFT Humulone_Ag_cis_zwit | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1340.95253996; Eh | ||||
9-Jan-2023 | /Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DFT Humulone_Ag_cis_IPA_2mer_zwit_2 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1729.79908164; Eh | ||||
5-May-2023 | /NBO7 dpip_Cu2_OH_TFA3_triplet_NBO7 | Ieritano, Christian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | DEF2TZVPP | -5826.106907; Eh | ||||
5-May-2023 | /Bare_ligands dpip_opt | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization | - | def2-TZVPP | -890.10114769; Eh | ||||
9-Jan-2023 | /Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DLPNO-CCSDT Humulone_Ag_trans_IPA_1mer_zwit | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1526.18833947; Eh | ||||
9-Jan-2023 | /Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DFT IPA_Prot_1mer | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -194.70416197; Eh | ||||
9-Jan-2023 | /Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DLPNO-CCSDT Ag | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -145.88328739; Eh | ||||
9-Jan-2023 | /Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DLPNO-CCSDT Humulone_Ag_cis_zwit | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1332.97398712; Eh | ||||
9-Jan-2023 | /Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DLPNO-CCSDT Humulone_Ag_cis_IPA_2mer_zwit_2 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1719.40460677; Eh | ||||
5-May-2023 | /NBO7 bpnp_Cu2_OH_TFA3_triplet_NBO7 | Ieritano, Christian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | DEF2TZVPP | -5848.1894839; Eh |
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