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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Mar-2021 | /dnppe D_(M06)_(triplet) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -4221.5112298; Eh | ||||
31-Mar-2021 | /dnppe B_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -3978.629162; Eh | ||||
31-Mar-2021 | /dnppe G-H-TS_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -4221.5154208; Eh | ||||
31-Mar-2021 | /dnppe F_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -2986.3784555; Eh | ||||
31-Mar-2021 | /dnppe H_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -4221.5463009; Eh | ||||
31-Mar-2021 | /P2BMe4 D_(M06)_(triplet) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -5053.8093342; Eh | ||||
31-Mar-2021 | /P2BMe4 C_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5053.821555; Eh | ||||
31-Mar-2021 | /P2BMe24_DMAP E_M06 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -7879.2765485; Eh | ||||
31-Mar-2021 | /dnppe C-D-TS_(M06)_(open_shell_singlet) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -4221.4994152; Eh | ||||
31-Mar-2021 | /dnppe C-D-TS_(M06)_(triplet) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -4221.4975946; Eh |
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