Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
25-Aug-2020 | /Ni_dppf_alkyl/PhCH2CH2I_radanion G16_SP_BB_Benzene_as_neutral | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -321.6737633; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/PhCH2CH2I_radanion G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -321.8520489; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/TS_HA_Nidppf2_PhCH2CH2Cl G16_SP_BB_Benzene_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -8797.7867187; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/TS_HA_Nidppf2_PhCH2CH2I G16_SP_BB_Benzene_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -8348.9579884; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/TS_HA_Nidppf2_PhCH2CH2I G16_SP_BB_Benzene_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -8348.9753926; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/TS_HA_Nidppf_PhCH2CH2I G16_SP_BB_Benzene_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -5089.5227613; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/TS_HA_Nidppf_PhCH2CH2I G16_SP_BB_Benzene_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -5089.5370489; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/PhCH2CH2Br_radanion G16_SP_BB_Benzene_as_neutral | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -2884.42999; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/TS_NiBrHdppf_styrene_MI G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -7652.3127462; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/TS_NiIHdppf_styrene_MI G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5089.5495095; Eh |
Results 31-40 of 322 (Search time: 0.002 seconds).
Discover
Subject
Calculation type
Method
- 86 RB3LYP
- 69 RM06
- 63 UB3LYP
- 60 UM06
- 12 RCAM-B3LYP
- 8 RBP86
- 4 DLPNO-CCSD(T)
- 4 RM06L
- 4 RwB97XD