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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2020 | XPS-4R-ox-O-1s-498 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2053.65939135; eV | |||
 | 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_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_PhCH2CH2Cl G16_SP_BB_Benzene_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -5538.3661768; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/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 | -321.6737633; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/Ni_dppf_BrCH2CH2Ph G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -7652.3034935; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/PhCH2CH2I_radanion G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -321.8520489; Eh | |||
 | 7-Mar-2024 | SP_C6transoid | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1559.9888093; Eh |
Results 16391-16400 of 104515 (Search time: 0.03 seconds).
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- 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
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