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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-May-2019 | Mn-10-OOHE | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1417.67534067; Eh | ||||
8-Jun-2017 | 000072287 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1319.85163648; Eh | ||||
8-Jun-2017 | 000072377 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1197.59841465; Eh | ||||
8-Jun-2017 | 000072348 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -907.563625107; Eh | ||||
8-Jun-2017 | 000072272 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -890.984746860; Eh | ||||
10-Jun-2017 | 000075021 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -378.778626850; Eh | ||||
21-Apr-2018 | 000297624 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -1381.57756227; Eh | ||||
10-Jun-2017 | 000075062 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -916.826681020; Eh | ||||
8-Jun-2017 | 000072267 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -837.693840377; Eh | ||||
8-Jun-2017 | 000072347 | Central, ioChem-BD | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | - | -982.401004087; Eh |
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Subject
- 1120 Homogeneous catalysis
- 1082 Density functional calculations
- 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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