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/NiCldppfethene_+_PhCH2CH2_rad G16_SP_BB_Benzene_OpenShellSinglet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -5617.0221507; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/TS_HA_Nidppfethene_PhCH2CH2Cl G16_SP_BB_Benzene_OpenShellSinglet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -5616.9958929; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/TS_HA_Nidppfethene_PhCH2CH2Cl G16_SP_BB_Benzene_Triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -5616.979181; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/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 | -321.6732293; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/TS_HA_Nidppf_PhCH2CH2Br G16_SP_BB_Benzene_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -7652.2775077; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/TS_HA_Nidppf_PhCH2CH2Br G16_SP_BB_Benzene_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -7652.2937488; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/PhCH2CH2Cl_radanion G16_SP_BB_Benzene_as_neutral | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -770.5057707; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/PhCH2CH2I G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -321.7716006; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/Nidppf_ethene G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -4846.4185311; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/TS_HA_Nidppf2_PhCH2CH2Br G16_SP_BB_Benzene_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -10911.7167225; Eh |
Results 21-30 of 322 (Search time: 0.001 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