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_aryl/Nidppf2_HATS G16_SP_BB_Benzene_Triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -10833.0479431; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_aryl/Nidppf2_HATS G16_SP_BB_Benzene_OpenShellSinglet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -10833.0640357; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_aryl/NiBrdppf2_Phrad G16_SP_BB_Benzene_OpenShellSinglet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -10833.0711199; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_aryl/NiBrdppf2_Phrad G16_SP_BB_Benzene_Triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -10833.0802333; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/NiCODdppf G16_SP_Benzene_BB_as_cation | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -5079.7829167; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/NiCODdppf G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5079.9368876; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/Nidppf2 G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -8027.2252504; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/Nidppf2 G16_SP_BB_Benzene_as_cation | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -8027.0848296; Eh | |||
 | 30-Sep-2021 | /Water/adducts_water/add_ch3oTs ch3oTs-sh_6311+Gd-1 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -1373.12680424; Eh | |||
 | 30-Sep-2021 | /Water/adducts_water/add_ch3f ch3f-och2ch3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -294.393086722; Eh |
Results 3421-3430 of 12842 (Search time: 0.005 seconds).
Discover
Subject
- 748 Reaction mechanisms
- 705 Density functional calculations
- 684 Homogeneous catalysis
- 529 Copper
- 372 Cross-coupling
- 327 Photocatalysis
- 322 Halides
- 322 Nickel
- 310 C-H activation
- 294 Imine Condensation
- next >
Calculation type