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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Aug-2017 | 000110597 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -938.411928207; Eh | ||||
17-Oct-2017 | 000190980 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -928.036787957; Eh | ||||
10-Aug-2017 | 000110727 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -728.772776433; Eh | ||||
10-Aug-2017 | 000110695 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -651.690367298; Eh | ||||
10-Aug-2017 | 000110700 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -500.879518695; Eh | ||||
31-Aug-2017 | 000156357 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1115.71289881; Eh | ||||
31-Aug-2017 | 000156358 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -721.394279397; Eh | ||||
10-Aug-2017 | 000110701 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -540.423423497; Eh | ||||
10-Aug-2017 | 000110678 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1266.70704667; Eh | ||||
31-Aug-2017 | 000156356 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -654.573823074; 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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