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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/PC6H4F3 NidppfPC6H4F3_HATS_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8984.1739999; Eh | ||||
30-May-2021 | /reaction_profiles/PC6H4F3 NidppfPC6H4F3_HATS_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8984.183938; Eh | ||||
30-May-2021 | /reaction_profiles/PC6H4F3 NidppfPC6H4F3BrR | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -8984.2168437; Eh | ||||
30-May-2021 | /reaction_profiles/PMe3 NiBrdppfPMe3+rad_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8111.5758233; Eh | ||||
30-May-2021 | /reaction_profiles/PMe3 NiBrdppfPMe3+rad_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8111.5758176; Eh | ||||
30-May-2021 | /reaction_profiles/PC6H4F3 NidppfPC6H4F32 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -7433.7415618; Eh | ||||
30-May-2021 | /reaction_profiles/PMe3 NiBrdppfPMe3+rad_recomb_sqbp_t | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8111.5537153; Eh | ||||
30-May-2021 | /reaction_profiles/PC6H4F3 NidppfPC6H4F3 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -6100.0670723; Eh | ||||
30-May-2021 | /reaction_profiles/PMe3 NidppfPMe32 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -5688.5026721; Eh | ||||
30-May-2021 | /reaction_profiles/PC6H4F3 PC6H4F3 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -1333.642568; Eh |
Results 71-80 of 186 (Search time: 0.002 seconds).
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Subject
- 186 Halides
- 186 Homogeneous catalysis
- 186 Nickel
- 186 Reaction mechanisms
Calculation type
Method
- 69 RM06
- 60 UM06
- 13 RB3LYP
- 12 RCAM-B3LYP
- 8 RBP86
- 4 DLPNO-CCSD(T)
- 4 RM06L
- 4 RwB97XD