Browsing by Subject phosphine ligands
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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 A_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -3978.64383; 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 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 | |||
| 31-Mar-2021 | /dnppe C_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -4221.5214778; 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 | |||
| 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 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 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 | /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 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 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 | /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 | /dnppe I-F-TS_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -2986.3298466; Eh | |||
| 31-Mar-2021 | /dnppe I_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -2986.3326056; Eh | |||
| 31-Mar-2021 | /dnppe J_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -2754.868282; 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 | /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 | /P2BMe24_DMAP A_M06 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -7867.8387214; Eh | |||
| 31-Mar-2021 | /P2BMe24_DMAP B_M06 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -7867.8152603; Eh |