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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
16-Jul-2018 | Styrene | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -309.621004797; Eh | ||||
16-Jul-2018 | PhAcetylene | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -308.363560795; Eh | ||||
16-Jul-2018 | OAcH | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -229.086275769; Eh | ||||
24-Jan-2019 | /Reductive_Elimination TS-7-8 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311++G** | -2083.4997035; Eh | ||||
24-Jan-2019 | /Reductive_Elimination 7 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311++G** | -2083.5317044; Eh | ||||
24-Jan-2019 | Ni-cod2 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -793.6694311; Eh | ||||
24-Jan-2019 | /Reductive_Elimination 8 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311++G** | -1644.3236948; Eh | ||||
24-Jan-2019 | _Ru(bpy)3_2+_singlet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1580.4263952; Eh | ||||
24-Jan-2019 | /Rearrangement-Deproton-Oxidation 13 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1769.0526315; Eh | ||||
24-Jan-2019 | _Ru(bpy)3_2+_triplet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311++G** | -1580.3533694; Eh |
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