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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 12-May-2017 | 000043198 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -780.993197323; Eh | |||
![]() | 9-May-2017 | 000041734 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -905.862173275; Eh | |||
![]() | 9-May-2017 | 000041554 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -570.262985991; Eh | |||
![]() | 16-Dec-2017 | 000236271 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -906.754628100; Eh | |||
![]() | 8-Dec-2017 | 000217312 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1597.64489812; Eh | |||
![]() | 1-Dec-2017 | 000222196 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -726.565385112; Eh | |||
![]() | 12-May-2017 | 000043156 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1715.59437377; Eh | |||
![]() | 12-May-2017 | 000043095 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -806.552040149; Eh | |||
![]() | 12-May-2017 | 000043108 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -509.065001614; Eh | |||
![]() | 12-May-2017 | 000043107 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -548.333299081; Eh |
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Subject
- 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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