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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-May-2021 | /reaction_profiles/SbPh3 NiBrdppfSbPh3+rad_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8350.5096503; Eh | ||||
30-May-2021 | /reaction_profiles/SbPh3 NidppfSbPh3_HATS_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8350.4759973; Eh | ||||
30-May-2021 | /reaction_profiles/SbPh3 NidppfSbPh3_HATS_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8350.4913827; Eh | ||||
30-May-2021 | /reaction_profiles/PC6H4Me3 NidppfPC6H4Me3_HATS_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8804.3486582; Eh | ||||
30-May-2021 | /reaction_profiles/PC6H4Me3 NiBrdppfPC6H4Me3+rad_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8804.3687382; 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 | /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 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 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 |
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