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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Sep-2019 | 2_ads-m_m-2 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -363.31576296; eV | |||
 | 10-Sep-2019 | 2_ads-m_m-3 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -363.22574952; eV | |||
 | 10-Sep-2019 | 2_ads-m_t-1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -364.95261649; eV | |||
 | 10-Sep-2019 | 2_ads-m_t-2 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -364.77886319; eV | |||
 | 10-Sep-2019 | 2_ads-m_t-3 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -364.73062182; eV | |||
 | 10-Sep-2019 | 2_ads-m_t-4 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -365.26557213; eV | |||
 | 10-Sep-2019 | 2_ads-m_t-5 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -364.71429229; eV | |||
 | 10-Sep-2019 | 2_ads-t_t-1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -365.63340599; eV | |||
 | 10-Sep-2019 | 2_ads-t_t-2 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -365.56927530; eV | |||
 | 10-Sep-2019 | 2_ads-t_t-3 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -364.92810193; eV | |||
 | 23-Jan-2024 | 2_cis | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -989.008977280; Eh | |||
 | 17-Sep-2018 | 2_Cl_uncappedO_fcO_X_ethane_Cladd_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1256.93588718; eV | |||
 | 17-Sep-2018 | 2_Cl_uncappedO_fcO_X_ethane_Cladd_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | PBE+U | - | -1255.20363405; eV | |||
 | 17-Sep-2018 | 2_Cl_uncappedO_fcO_X_ethane_Cladd_TS | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | PBE+U | - | -1255.17963165; eV | |||
 | 31-Mar-2023 | 2_MERCAPTOBENZOTHIAZOLE_1 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1121.29935990; Eh | |||
 | 31-Mar-2023 | 2_MERCAPTOBENZOTHIAZOLE_2 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1121.22738025; Eh | |||
 | 27-Jul-2023 | 2_neutral | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -446.689697437; Eh | |||
 | 28-Jul-2023 | 2_neutral | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -446.689697437; Eh | |||
 | 30-Apr-2024 | 2_prime | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -920.322183642; Eh | |||
 | 27-Jul-2023 | 2_protonated | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -447.159631048; Eh |