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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/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DFT Ag_2IPA_Iso12 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -535.58864779; Eh | |||
 | 9-Jan-2023 | /Kinetics_Simulations/Tautomerization_Transition_States/DFT Humulone_Ag_trans_IPA_1mer_1R_TS | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization TS | - | def2-TZVPP | -1535.75122290; Eh | |||
 | 9-Jan-2023 | /Kinetics_Simulations/Tautomerization_Transition_States/DFT Humulone_Ag_cis_IPA_1mer_1R_TS | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization TS | - | def2-TZVPP | -1535.72559136; Eh | |||
 | 5-May-2023 | /Bare_ligands bpnp_opt | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization | - | def2-TZVPP | -912.17513116; Eh | |||
| 5-May-2023 | /DFT_Optimization bpnp_Cu2_OH_TFA3_triplet_opt | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization | HFTyp; UHF | def2-TZVPP | -5848.21409597; Eh | |||
 | 9-Jan-2023 | /Kinetics_Simulations/Tautomerization_Transition_States/DLPNO-CCSDT Humulone_Ag_trans_IPA_2mer_1S_1R_TS | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1719.75944675; Eh | |||
 | 9-Jan-2023 | /Kinetics_Simulations/Tautomerization_Transition_States/DLPNO-CCSDT Humulone_Ag_cis_IPA_3mer_2S_1R_TS | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1912.97494047; Eh | |||
 | 9-Jan-2023 | /Kinetics_Simulations/Tautomerization_Transition_States/DFT Humulone_Ag_trans_IPA_2mer_1S_1R_TS | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1730.15865198; Eh | |||
 | 9-Jan-2023 | /Kinetics_Simulations/Tautomerization_Transition_States/DFT Humulone_Ag_cis_IPA_3mer_2S_1R_TS | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization TS | - | def2-TZVPP | -1924.55823921; Eh | |||
| 5-May-2023 | /DLPNO-CCSDT dpip_Cu2_OH_TFA3_triplet | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | dlpno-ccsd(t); HFTyp; UHF | def2-TZVPP; def2-TZVPP/c | -5810.57229068; Eh |
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Method
- 443 DLPNO-CCSD(T)
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