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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Mar-2021 | /P2BMe4 C-D-TS_(M06)_(triplet) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -5053.7915977; Eh | ||||
31-Mar-2021 | /P2BMe24_DMAP G-H-TS_M06 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -8110.6925985; Eh | ||||
31-Mar-2021 | /P2BMe24_DMAP H_M06 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -8110.7555084; Eh | ||||
31-Mar-2021 | /P2BMe24_DMAP I_M06 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -4930.8974415; Eh | ||||
31-Mar-2021 | /dnppe dnppe_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -1235.1705207; Eh | ||||
31-Mar-2021 | /dnppe G_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -4221.5195223; Eh | ||||
31-Mar-2021 | /P2BMe4 D_(M06)_(open_shell_singlet) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -5053.8116635; Eh | ||||
31-Mar-2021 | /P2BMe4 E_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -4822.3663948; Eh | ||||
31-Mar-2021 | /P2BMe4 F_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -3402.5163131; Eh | ||||
31-Mar-2021 | /dnppe D_(M06)_(open_shell_singlet) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -4221.5121103; Eh |
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