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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-May-2021 | /benchmarking/wB97X_D_6_311+Gdp COD | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RwB97XD | 6-311+G(D,P) GENECP | -312.021771; Eh | ||||
30-May-2021 | /reaction_profiles/PC6H4Me3 PC6H4Me3 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -1153.8058749; Eh | ||||
30-May-2021 | /benchmarking/DLPNO-CCSDT-cc-pVTZ COD | Nelson, David | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; cc-pVTZ/C | -309.99804789; Eh | ||||
30-May-2021 | /benchmarking/MN15_6_311+Gdp NiCODdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | 6-311+G(D,P) GENECP | -5078.0920538; Eh | ||||
30-May-2021 | /benchmarking/M11_L_6_311+Gdp COD | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | 6-311+G(D,P) GENECP | -312.052852; Eh | ||||
30-May-2021 | /benchmarking/MN15_6_311+Gdp COD | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | 6-311+G(D,P) GENECP | -311.7037077; Eh | ||||
30-May-2021 | /benchmarking/M06_6_311+Gdp NiBrCHMePhdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -7650.5539936; Eh | ||||
30-May-2021 | /benchmarking/M06_D3_6_311+Gdp NiCODdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5078.3198109; Eh | ||||
30-May-2021 | /benchmarking/M06_6_311+Gdp dppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -3258.1303342; Eh | ||||
30-May-2021 | /benchmarking/M06_D3_6_311+Gdp COD | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -311.8640859; Eh |
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