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| 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-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_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 | |||
 | 9-Jun-2025 | v10-2e-M2 | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2822.55292997; Eh | |||
 | 9-Jun-2025 | v10-H-e | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2822.99873374; Eh | |||
 | 9-Jun-2025 | v10-e | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2822.46931538; Eh | |||
 | 9-Jun-2025 | ss1-2H-e | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -3589.11221868; Eh |
Results 1-10 of 41 (Search time: 0.001 seconds).