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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
4-Oct-2021 | /P2BMe24_system F-P2BMe24 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -3402.4743302; Eh | ||||
4-Oct-2021 | /P2BMe24_system C-P2BMe24 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5053.8359134; Eh | ||||
4-Oct-2021 | /P2BMe24_system B_c-P2BMe24 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -4810.9505844; Eh | ||||
9-Jun-2023 | /DCM_FES/G_AuIPrpropyne AuIPrpropyne_opt+freq_dcm | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | 6-31+G(D,P) SDD GENECP | -1410.60971652; Eh | ||||
9-Jun-2023 | /HFIP_FES/propyne propyne_opt+freq | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | 6-31+G(D,P) GENECP | -116.501167506; Eh | ||||
9-Jun-2023 | /HFIP_FES/HFIP hfip2_opt+freq | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | 6-31+G(D,P) GENECP | -1578.33778431; Eh | ||||
9-Jun-2023 | /HFIP_FES/HFIP hfip_opt+freq | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | 6-31+G(D,P) GENECP | -789.162131178; Eh | ||||
9-Jun-2023 | /DCM_FES/G_AuIPrpropyne AuIPrpropyne_sp_dcm | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | GENECP | -1411.0605785; Eh | ||||
9-Jun-2023 | /HFIP_FES/HFIP hfip_sp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | GENECP | -789.5039685; Eh | ||||
9-Jun-2023 | /HFIP_FES/propyne propyne_sp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | GENECP | -116.544726; Eh |
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- 100 Cross-coupling
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