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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Sep-2023 | (0,0,1)_1 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -190.92412143; eV | ||||
26-Sep-2023 | (0,0,1)_2 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -93.38671015; eV | ||||
26-Sep-2023 | (0,1,0)_2 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -281.01542565; eV | ||||
26-Sep-2023 | (0,1,0)_3 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -383.46356263; eV | ||||
26-Sep-2023 | (0,1,1)_3 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -278.05091333; eV | ||||
26-Sep-2023 | (0,1,2)_1 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -573.01930345; eV | ||||
26-Sep-2023 | (0,1,2)_2 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -573.01871122; eV | ||||
26-Sep-2023 | (0,1,2)_3 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -572.86082031; eV | ||||
26-Sep-2023 | (0,1,2)_4 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -770.02843591; eV | ||||
26-Sep-2023 | (0,1,2)_5 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -572.86125487; eV | ||||
26-Sep-2023 | (0,1,3)_3 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -957.18466046; eV | ||||
26-Sep-2023 | (0,3,2)_1 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -753.06812282; eV | ||||
15-Apr-2017 | 000000001 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -707.867201890; Eh | ||||
15-Apr-2017 | 000000002 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -708.297959835; Eh | ||||
15-Apr-2017 | 000000003 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -571.716067196; Eh | ||||
15-Apr-2017 | 000000004 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -249.353891646; Eh | ||||
15-Apr-2017 | 000000005 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -890.503838057; Eh | ||||
15-Apr-2017 | 000000006 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1099.87259432; Eh | ||||
15-Apr-2017 | 000000007 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -545.212970833; Eh | ||||
15-Apr-2017 | 000000008 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -536.086159770; Eh |