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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Jan-2019 | /L4 1e | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1560.48734005; Eh | ||||
17-Jan-2019 | /L1 1a | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1179.85402703; Eh | ||||
17-Jan-2019 | /L4 L-OHadduct | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1560.46467945; Eh | ||||
17-Jan-2019 | /L4 1f | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1560.49757776; 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 | ||||
17-Jan-2019 | /L3 TS1d-e | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31+G* | -1445.92194095; Eh | ||||
17-Jan-2019 | /L3 1b | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* | -1294.21142329; Eh | ||||
16-Jul-2018 | /Ru-PMe-OAc-Cl TS-2m-I2xm | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | sdd; 6-31+g* | -2207.92994501; Eh | ||||
16-Jul-2018 | /Ru-PMe-OAc-Cl TS-I5m-I7m | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | sdd; 6-31+g* | -1976.14024707; 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 |
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