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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Oct-2018 | V-oxo_1e_distorted_re-opt | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UB3LYP | lanl2dz; 6-31g(d,p) | -4815.59945169; Eh | |||
 | 25-Jun-2018 | V-oxo_1e_distorted | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UB3LYP | lanl2dz; 6-31g(d,p) | -4815.59944698; Eh | |||
 | 25-Jun-2018 | V-thf_singlet | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | lanl2dz; 6-31g(d,p) | -4972.67104524; Eh | |||
 | 25-Jun-2018 | V-oxo_2e_dist_triplet | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UB3LYP | lanl2dz; 6-31g(d,p) | -4815.68408576; Eh | |||
 | 25-Jun-2018 | V-oxo_fully-ox | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | lanl2dz; 6-31g(d,p) | -4815.48384800; Eh | |||
 | 25-Jun-2018 | V-oxo_1e_sym | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UB3LYP | lanl2dz; 6-31g(d,p) | -4815.59005707; Eh | |||
 | 25-Jun-2018 | V-thf_triplet | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UB3LYP | lanl2dz; 6-31g(d,p) | -4972.72244086; Eh | |||
 | 25-Jun-2018 | V-oxo_2e_sym_triplet | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UB3LYP | lanl2dz; 6-31g(d,p) | -4815.66532844; Eh | |||
 | 25-Jun-2018 | V-oxo_2e_sym_singlet | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | lanl2dz; 6-31g(d,p) | -4815.66573557; Eh | |||
 | 17-Oct-2017 | adduct-5_direct | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -11502.2896522; Eh |
Results 1-10 of 93 (Search time: 0.001 seconds).
Discover
Subject
Calculation type