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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
16-Jul-2018 | /Ru-iPr-Cl-First_Reaction-BSSE TS-I1-2 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | sdd; 6-311++g** | -2371.56542968; Eh | ||||
16-Jul-2018 | /Ru-iPr-Cl-First_Reaction-BSSE TS-1-I1 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | sdd; 6-311++g** | -2371.56869754; Eh | ||||
16-Jul-2018 | /Ru-iPr-Cl-Second_Reaction-BSSE TS-I2-I8 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | sdd; 6-311++g** | -2679.95223683; Eh | ||||
16-Jul-2018 | /Ru-iPr-Cl-Second_Reaction-BSSE 2 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | sdd; 6-311++g** | -2371.62558163; Eh | ||||
16-Jul-2018 | /Ru-iPr-Cl-Second_Reaction-BSSE I8 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | sdd; 6-311++g** | -2679.96982130; Eh | ||||
16-Jul-2018 | /Ru-iPr-Cl-Second_Reaction-BSSE I2 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | sdd; 6-311++g** | -2679.99006765; Eh | ||||
16-Jul-2018 | /Ru-iPr-Cl-First_Reaction-BSSE 2 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | sdd; 6-311++g** | -2371.62558163; Eh | ||||
16-Jul-2018 | /Ru-iPr-OAc-Second_Reaction-BSSE TS-I7-5 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | sdd; 6-311++g** | -2448.23064401; Eh | ||||
16-Jul-2018 | /Ru-iPr-OAc-Second_Reaction-BSSE TS-4-I4 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | sdd; 6-311++g** | -2448.24663038; Eh | ||||
16-Jul-2018 | /Ru-iPr-Cl-First_Reaction-BSSE I1 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | sdd; 6-311++g** | -2371.57317445; Eh |
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