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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/M11_6_311+Gdp dppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | 6-311+G(D,P) GENECP | -3258.275085; Eh | |||
 | 30-May-2021 | /benchmarking/M11_6_311+Gdp NiCODdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | 6-311+G(D,P) GENECP | -5078.3432128; Eh | |||
 | 30-May-2021 | /benchmarking/M11_6_311+Gdp Nidppf2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | 6-311+G(D,P) GENECP | -8024.7288448; 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/M11_L_6_311+Gdp dppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | 6-311+G(D,P) GENECP | -3259.1512276; Eh | |||
 | 30-May-2021 | /benchmarking/M11_L_6_311+Gdp NiCODdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | 6-311+G(D,P) GENECP | -5079.6730511; Eh | |||
 | 30-May-2021 | /benchmarking/M11_L_6_311+Gdp Nidppf2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | 6-311+G(D,P) GENECP | -8026.7759092; 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/MN15_6_311+Gdp dppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | 6-311+G(D,P) GENECP | -3257.6762854; 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/MN15_6_311+Gdp Nidppf2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | 6-311+G(D,P) GENECP | -8024.0821745; Eh | |||
 | 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 | /benchmarking/wB97X_D_6_311+Gdp dppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RwB97XD | 6-311+G(D,P) GENECP | -3258.8386869; Eh | |||
 | 30-May-2021 | /benchmarking/wB97X_D_6_311+Gdp NiCODdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RwB97XD | 6-311+G(D,P) GENECP | -5079.2464923; Eh | |||
 | 30-May-2021 | /benchmarking/wB97X_D_6_311+Gdp Nidppf2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RwB97XD | 6-311+G(D,P) GENECP | -8026.0897768; Eh | |||
 | 20-Mar-2024 | Benzaldehyde | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | CC-PVTZ | -345.7153507; Eh | |||
 | 8-Mar-2018 | Benzene | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311+G** | -232.225533473; Eh | |||
 | 18-Feb-2021 | /Benzene Carbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.533898698; Eh | |||
 | 18-Feb-2021 | /Benzene CO2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -188.576972348; Eh | |||
 | 18-Feb-2021 | /Benzene Peroxyformate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -422.133167658; Eh |