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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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_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_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-2_tba-mediated | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -12188.3963789; Eh | |||
 | 17-Oct-2017 | adduct-5_direct | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -11502.2896522; Eh | |||
 | 17-Oct-2017 | pom2_1 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -5751.14738637; Eh | |||
 | 17-Oct-2017 | pom2_5 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -5751.15534709; Eh | |||
 | 17-Oct-2017 | pom1_6 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -5751.14871761; Eh | |||
 | 17-Oct-2017 | pom1_4 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -5751.14050323; Eh | |||
 | 17-Oct-2017 | tba_1 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -686.025411030; Eh |
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