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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/PCy3 NidppfPCy3BrR | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -8697.3632207; Eh | ||||
30-May-2021 | /reaction_profiles/PCy3 NidppfPCy3 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5813.2210066; Eh | ||||
30-May-2021 | /reaction_profiles/NMe3 NidppfNMe3 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -4940.7838421; Eh | ||||
30-May-2021 | /reaction_profiles/PC6H4Me3 NidppfPC6H4Me32 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -7074.0641051; Eh | ||||
30-May-2021 | /reaction_profiles/POPh3 NidppfPOPh32 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -7289.7167518; Eh | ||||
30-May-2021 | /reaction_profiles/NMe3 NidppfNMe3BrR | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -7824.9254843; Eh | ||||
30-May-2021 | /reaction_profiles/PC6H4OMe3 PC6H4OMe3 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -1379.4016986; Eh | ||||
30-May-2021 | /reaction_profiles/POPh3 POPh3 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -1261.6075054; Eh | ||||
30-May-2021 | /reaction_profiles/PCy3 PCy3 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -1046.7961407; Eh | ||||
30-May-2021 | /reaction_profiles/PC6H4OMe3 NidppfPC6H4OMe3 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -6145.8252762; Eh |
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