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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-May-2018 | /NbK TS2-activ_K | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
 | 14-May-2018 | /NbK Nb-oxo_K | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
 | 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 | |||
 | 14-May-2018 | /NbK TS1-activ_K | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
 | 14-May-2018 | /NbK NbOO_K | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - |
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