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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 Nidppf2_open | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -8024.5565888; Eh | ||||
30-May-2021 | /benchmarking/M06_6_311+Gdp Nidppf2_open_BrCH2CH2Ph | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -10908.7069537; Eh | ||||
30-May-2021 | /benchmarking/M06_6_311+Gdp PhCH2CH2Br | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -2884.1310384; Eh | ||||
30-May-2021 | /benchmarking/M06_6_311+Gdp styrene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -309.4773324; Eh | ||||
30-May-2021 | /benchmarking/M06_6_311+Gdp TS_bH_elim | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -7650.5321124; 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/M06_6_311+Gdp TS_Nidppf2_BrR_HA_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -10908.6708758; Eh | ||||
30-May-2021 | /benchmarking/M06_6_311+Gdp TS_Nidppf2_BrR_HA_trip | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -10908.6524716; 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 | ||||
30-May-2021 | /benchmarking/M06_D3_6_311+Gdp dppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -3258.1495041; 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_D3_6_311+Gdp Nidppf2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -8024.6368557; Eh | ||||
30-May-2021 | /benchmarking/M06_L_6_311+Gdp COD | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06L | 6-311+G(D,P) GENECP | -312.0715822; Eh | ||||
30-May-2021 | /benchmarking/M06_L_6_311+Gdp dppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06L | 6-311+G(D,P) GENECP | -3259.0574076; Eh | ||||
30-May-2021 | /benchmarking/M06_L_6_311+Gdp NiCODdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06L | 6-311+G(D,P) GENECP | -5079.4442797; Eh | ||||
30-May-2021 | /benchmarking/M06_L_6_311+Gdp Nidppf2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06L | 6-311+G(D,P) GENECP | -8026.4533814; Eh | ||||
30-May-2021 | /benchmarking/M11_6_311+Gdp COD | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | 6-311+G(D,P) GENECP | -311.9027729; Eh | ||||
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 |