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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Jan-2020 | /opt_freq/Pt/CH2Br top | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -218.30710016; eV | |||
 | 24-Jan-2020 | /opt_freq/Pt/CH3Br top | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -221.69632375; eV | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_Cl_dppf_open-dppf_+_PhCH2CH2_rad G16_SP_BB_Benzene_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -8797.8335958; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_I_dppf_open-dppf_+_PhCH2CH2_rad G16_SP_BB_Benzene_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -8348.9965001; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/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 | -7652.3237617; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_dppf_open-dppf_BrCH2CH2Ph G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -10911.7622873; Eh | |||
 | 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/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/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 |
Results 16021-16030 of 103542 (Search time: 0.011 seconds).
Discover
Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
- next >