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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-b-6 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -291.31363837; eV | |||
 | 10-Sep-2019 | 1_ads-b-7 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -291.28341439; eV | |||
 | 10-Sep-2019 | 1_ads-m-1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 30 2015 22:17:36) complex | Geometry optimization | DFT | - | -290.53031071; eV | |||
 | 10-Sep-2019 | 1_ads-m-2 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -290.47293687; eV | |||
 | 10-Sep-2019 | 1_ads-m-3 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 30 2015 22:17:36) complex | Geometry optimization | DFT | - | -290.68099774; eV | |||
 | 10-Sep-2019 | 1_ads-t-1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -291.47581009; eV | |||
 | 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) | - |