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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 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 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 | |||
![]() | 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 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 | /P2BMe24_DMAP G_M06 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -8110.7022496; Eh |
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- 33 halide abstraction
- 33 nickel
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