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. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-May-2021 | /benchmarking/B3LYP_D3BJ_6_311+Gdp Nidppf2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -8027.4468956; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/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 | -7652.2756606; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/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 | -7652.2949918; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/PhCH2CH2Cl G16_SP_BB_Benzene_as_radical_anion | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -770.6115222; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/PhCH2CH2Cl G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -770.6126229; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/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 | -7652.3242268; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl/NiCldppfethene_+_PhCH2CH2_rad G16_SP_BB_Benzene_Triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -5617.0221513; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/PhCH2CH2Cl_radanion G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -770.6746527; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/NiBrdppf_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 | -7652.3242228; Eh | ||||
25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/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 | -2884.4262562; Eh |
Results 11-20 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