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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Jul-2018 | /M06_calculations bh_c5_O2_T | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-311++G** | -1620.80162076; Eh | ||||
13-Jul-2018 | /M06_calculations bh_O2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-311++G** | -150.298142864; Eh | ||||
13-Jul-2018 | /M06_calculations bh_MECP_T | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-311++G** | -1620.79314396; Eh | ||||
30-May-2021 | /reaction_profiles/FcPPh2 NiBrdppfFcPPh2+rad_trip | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -10104.8882495; Eh | ||||
30-May-2021 | /reaction_profiles/FcPPh2 NiBrdppfFcPPh2+rad_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -10104.8883258; Eh | ||||
30-May-2021 | /reaction_profiles/PC6H4CF33 NidppfPC6H4CF33_HATS_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -9697.565479; Eh | ||||
30-May-2021 | /reaction_profiles/PCy3 NiBrdppfPCy3+rad_recomb_sqbp_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8697.327228; Eh | ||||
30-May-2021 | /reaction_profiles/PPh3 NiBrdppfPPh3+rad_recomb_sqbp_t | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8686.4346035; Eh | ||||
30-May-2021 | /reaction_profiles/FcPPh2 NidppfFcPPh2_HATS_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -10104.8501926; Eh | ||||
30-May-2021 | /reaction_profiles/PPh3 NidppfPPh3_HATS_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8686.4571573; Eh |
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