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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/DLPNO-CCSDT Ag_1IPA | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -339.12918487; Eh | |||
 | 9-Jan-2023 | /Kinetics_Simulations/Tautomerization_Transition_States/DLPNO-CCSDT Humulone_Ag_trans_IPA_3mer_2S_1R_TS | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1912.97569187; 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/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DFT Ag | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point Minimum | - | def2-TZVPP | -146.73022787; Eh | |||
 | 9-Jan-2023 | /Kinetics_Simulations/Tautomerization_Transition_States/DLPNO-CCSDT Humulone_Ag_cis_IPA_2mer_1S_1R_TS | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1719.76207884; Eh | |||
 | 9-Jan-2023 | /Kinetics_Simulations/Tautomerization_Transition_States/DFT Humulone_Ag_trans_IPA_3mer_2S_1R_TS | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1924.56740286; 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 | |||
 | 9-Jan-2023 | /Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DLPNO-CCSDT Ag_2IPA_Iso1 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -532.34855372; Eh | |||
| 5-May-2023 | /DFT_Optimization dpip_Cu2_OH_TFA3_triplet_opt | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization | HFTyp; UHF | def2-TZVPP | -5826.19291733; Eh | |||
 | 9-Jan-2023 | /Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DFT Humulone_cisKeto_Neutral_Iso1_93 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1194.53681317; Eh |
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- 473 cannabinoid
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- 309 collision cross section
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Method
- 443 DLPNO-CCSD(T)
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