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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
12-May-2017 | 000043167 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1150.92472919; Eh | ||||
9-May-2017 | 000041699 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -2024.43863373; Eh | ||||
12-May-2017 | 000043113 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1036.63150895; Eh | ||||
15-Jun-2017 | 000083389 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -547.976359356; Eh | ||||
9-May-2017 | 000041787 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1099.78117416; Eh | ||||
12-May-2017 | 000043069 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -874.250352805; Eh | ||||
9-May-2017 | 000041654 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -731.152101084; Eh | ||||
9-May-2017 | 000041715 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -448.975410411; Eh | ||||
9-May-2017 | 000041697 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -349.851763344; Eh | ||||
9-May-2017 | 000041692 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -429.320988386; Eh |
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- 1137 Density functional calculations
- 1120 Homogeneous catalysis
- 837 Water splitting
- 342 C-H activation
- 214 Reaction mechanisms
- 213 Palladium
- 188 Aromaticity
- 188 Metathesis
- 188 Olefin metathesis
- 188 Olefination
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