Browsing by Author Nelson, David
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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 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_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/M06_6_311+Gdp NiBrdppf2+rad_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -10908.6930458; Eh | |||
 | 30-May-2021 | /benchmarking/M06_6_311+Gdp NiBrHdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -7341.0558337; Eh | |||
 | 30-May-2021 | /benchmarking/M06_6_311+Gdp NiBrHdppfstyrene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -7650.5476671; Eh | |||
 | 30-May-2021 | /benchmarking/M06_6_311+Gdp NiBrHdppfstyrene_isomer | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -7650.5434278; Eh | |||
 | 30-May-2021 | /benchmarking/M06_6_311+Gdp NiCODdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5078.2884665; Eh | |||
 | 30-May-2021 | /benchmarking/M06_6_311+Gdp Nidppf2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -8024.5726442; Eh | |||
 | 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 |