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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Mar-2021 | /organics phenyl_radical_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -231.4355383; Eh | ||||
31-Mar-2021 | /organics iodobenzene_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -242.8782567; Eh | ||||
31-Mar-2021 | /P2BMe24_DMAP D_oss_M06 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8110.6901803; Eh | ||||
31-Mar-2021 | /P2BMe24_DMAP D_t_M06 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8110.6393717; Eh | ||||
31-Mar-2021 | /P2BMe24_DMAP C_M06 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -8110.7172528; Eh | ||||
31-Mar-2021 | /dnppe E_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -3990.0663635; Eh | ||||
31-Mar-2021 | /P2BMe4 I-F-TS_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -3402.4601722; Eh | ||||
31-Mar-2021 | /P2BMe4 G-H-TS_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5053.8335882; Eh | ||||
31-Mar-2021 | /P2BMe4 J_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -3171.0070409; Eh | ||||
31-Mar-2021 | /P2BMe4 G_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5053.8159167; Eh |
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