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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Aug-2017 | 000111000 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -845.153980960; Eh | ||||
10-Aug-2017 | 000110947 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -884.169522606; Eh | ||||
10-Aug-2017 | 000111016 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -748.081535698; Eh | ||||
31-Aug-2017 | 000156410 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -904.667336508; Eh | ||||
10-Aug-2017 | 000111009 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -496.586719026; Eh | ||||
10-Aug-2017 | 000110969 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1326.93260597; Eh | ||||
10-Aug-2017 | 000110955 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -797.478152540; Eh | ||||
10-Aug-2017 | 000110932 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -369.284946680; Eh | ||||
10-Aug-2017 | 000110903 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -2000.01111040; Eh | ||||
10-Aug-2017 | 000110908 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1182.90746814; Eh |
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- 2491 Atomic property
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- 2491 Dipole
- 2491 Electronic Population
- 2491 QTAIM
- 2491 Quadrupole
- 2491 Reactivity
- 1625 Density functional calculations
- 1515 Homogeneous catalysis
- 968 Water splitting
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