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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_Humulone/DLPNO-CCSDT Humulone_Ag_cis_IPA_2mer_2S_enol | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1719.81648473; Eh | |||
 | 9-Jan-2023 | /Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_cis_IPA_1mer_1S_enol | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1526.60173428; Eh | |||
 | 9-Jan-2023 | /Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_cis_IPA_1mer_1R_keto | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1526.59200642; Eh | |||
 | 9-Jan-2023 | /Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_cis_IPA_1mer_1R_enol | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1526.58571817; Eh | |||
 | 9-Jan-2023 | /Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_cis_IPA_0mer_enol | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.38297102; Eh | |||
 | 9-Jan-2023 | /Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_3mer_2S_1R_enol | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1924.60673416; Eh | |||
 | 9-Jan-2023 | /Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_cis_IPA_3mer_2S_1R_keto | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1924.60220978; Eh | |||
 | 9-Jan-2023 | /Hum_Ag_trans_keto/TD-DFT Hum_Ag_trans_keto_79 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1341.38521508; Eh | |||
 | 9-Jan-2023 | /Hum_Ag_trans_keto/TD-DFT Hum_Ag_trans_keto_78 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1341.38283185; Eh | |||
 | 9-Jan-2023 | /Hum_Ag_trans_keto/TD-DFT Hum_Ag_trans_keto_23 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Single point | - | def2-TZVPP | -1341.36862958; Eh |
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- 305 Silver
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- 140 DLPNO-CCSD(T)