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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Aug-2017 | 000110205 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1942.40002124; Eh | ||||
25-Oct-2017 | 000190464 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1391.04092133; Eh | ||||
10-Aug-2017 | 000110116 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -761.696161654; Eh | ||||
1-Sep-2017 | 000155940 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1451.23008902; Eh | ||||
10-Aug-2017 | 000110094 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1619.49536926; Eh | ||||
1-Sep-2017 | 000155941 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1041.31583721; Eh | ||||
10-Aug-2017 | 000110224 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -745.000247032; Eh | ||||
10-Aug-2017 | 000110015 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1265.71057546; Eh | ||||
10-Aug-2017 | 000110017 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -2677.28886620; Eh | ||||
10-Aug-2017 | 000110014 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -806.346124288; Eh |
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- 2491 Atomic property
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- 2491 Dipole
- 2491 Electronic Population
- 2491 QTAIM
- 2491 Quadrupole
- 2491 Reactivity
- 1664 Density functional calculations
- 1523 Homogeneous catalysis
- 968 Water splitting
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