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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
4-Oct-2021 | /dnppe_system C-D-TS-dnppe_oss | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -4221.5295523; Eh | ||||
4-Oct-2021 | /dnppe_system D-dnppe_triplet | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -4221.5291114; Eh | ||||
4-Oct-2021 | /dnppe_system D-dnppe_oss | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -4221.5307747; Eh | ||||
4-Oct-2021 | /P2BMe24_system A-P2BMe24 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -4810.950479; Eh | ||||
4-Oct-2021 | /dnppe_system F-E-TS-dnppe | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -2986.3329265; Eh | ||||
4-Oct-2021 | /dnppe_system E-dnppe | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -2986.3895936; Eh | ||||
4-Oct-2021 | /dnppe_system dnppe | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -1235.1713516; Eh | ||||
4-Oct-2021 | /dnppe_system F-dnppe | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -2986.3372495; Eh | ||||
4-Oct-2021 | /P2BMe24_system F-E-TS-P2BMe24 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -3402.4705226; Eh | ||||
4-Oct-2021 | /P2BMe24_system P2B2Me24 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -1651.3426016; Eh |
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- 100 Cross-coupling
- 100 Radicals
- 47 Gold
- 47 Perfluorinated solvents
- 47 Solvent effects
- 23 catalysis
- 23 Nickel
- 23 organometallic chemistry