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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Mar-2021 | /P2BMe24_DMAP L-DMAP4_M06 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -3179.7325285; Eh | |||
| 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 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 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 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 | /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 H_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5053.8535622; Eh | |||
| 31-Mar-2021 | /P2BMe4 I_(M06) | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -3402.4622531; Eh |
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- 33 nickel
- 33 phosphine ligands
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