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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/M06_6_311+Gdp NiBrdppf2+rad_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -10908.6930663; Eh | ||||
30-May-2021 | /benchmarking/B3LYP_D3_6_311+Gdp dppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -3259.3991942; 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/M06_6_311+Gdp TS_bH_elim_isomer | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -7650.5266618; Eh | ||||
30-May-2021 | /benchmarking/DLPNO-CCSDT-cc-pVTZ dppf | Nelson, David | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; cc-pVTZ/C | -3248.06564033; 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 | /reaction_profiles/PC6H4Me3 NidppfPC6H4Me3_HATS_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8804.338545; Eh | ||||
30-May-2021 | /benchmarking/M06_6_311+Gdp NiBrCH2CH2Phdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -7650.562471; 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 | ||||
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 |
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