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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Sep-2019 | 1_ads-t-2 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -291.75002067; eV | ||||
10-Sep-2019 | 1_ads-t-3 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -291.95438441; eV | ||||
10-Sep-2019 | 1_ads-t-4 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -291.47854430; eV | ||||
10-Sep-2019 | 1_ads-t-5 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -291.82190151; eV | ||||
10-Sep-2019 | 1_ads-t-6 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -291.79275447; eV | ||||
23-Jan-2024 | 1_cis | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -949.703477724; Eh | ||||
17-Sep-2018 | 1_Cl_uncappedO_ethane_Hstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1254.24921431; eV | ||||
17-Sep-2018 | 1_Cl_uncappedO_ethane_Hstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1254.30360373; eV | ||||
17-Sep-2018 | 1_Cl_uncappedO_ethane_Hstrip_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | PBE+U | - | -1253.06994861; eV | ||||
25-Aug-2021 | 1_conf_1 | Merrill, Amy | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
25-Aug-2021 | 1_conf_12 | Merrill, Amy | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
25-Aug-2021 | 1_conf_2 | Merrill, Amy | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
25-Aug-2021 | 1_conf_3 | Merrill, Amy | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
25-Aug-2021 | 1_conf_4 | Merrill, Amy | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
25-Aug-2021 | 1_conf_5 | Merrill, Amy | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | ||||
3-May-2023 | 1_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1266.26398030; Eh | ||||
3-May-2023 | 1_gas_phase_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1266.26398030; Eh | ||||
3-May-2023 | 1_gas_phase_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -1263.56981978; Eh | ||||
3-May-2023 | 1_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -1263.56981978; Eh | ||||
17-Apr-2018 | 1_HBr_ads | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | - | - | -1197.53234363; eV |