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/Ni_dppf_open-dppf+ G16_SP_BB_Benzene_as_neutral | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -8027.1884805; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_dppf_open-dppf_ICH2CH2Ph G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -8349.0001122; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/PhCH2CH2Cl G16_SP_Benzene_BB_as_radanion | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -770.6109673; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/NiBrHdppf_styrene G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -7652.3371892; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_dppf_open-dppf+ G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -8027.0778331; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/NiIHdppf_styrene G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5089.5735227; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_Br_dppf_open-dppf_+_PhCH2CH2_rad G16_SP_BB_Benzene_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -10911.7578712; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/NiCldppf_plus_PhCH2CH2_radical G16_SP_BB_Benzene_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -5538.3990437; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/NiCldppf_plus_PhCH2CH2_radical G16_SP_BB_Benzene_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -5538.3990319; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/NiBrdppf_plus_PhCH2CH2_radical G16_SP_BB_Benzene_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -7652.3237695; Eh |
Results 291-300 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