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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Dec-2017 | /Racemization/Scan_H/TS_FAIL TS_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -783.832304928; Eh | ||||
1-Dec-2017 | /Racemization/TS_Rac/Freq Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -456.264743798; Eh | ||||
30-Jan-2019 | /Gas_Opt/wB97XD/FC/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311G** | -1679.387593; Eh | ||||
30-Jan-2019 | /Gas_Opt/wB97XD/CC/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -499.6520499; Eh | ||||
30-Jan-2019 | /Gas_Opt/wB97XD/Int2_l/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311G** | -1690.9488795; Eh | ||||
30-Jan-2019 | /Gas_Opt/wB97XD/Int2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311G** | -1690.9475723; Eh | ||||
30-Jan-2019 | /Gas_Opt/wB97XD/IC/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311G** | -1490.7802481; Eh | ||||
30-Jan-2019 | /Gas_Opt/wB97XD/Int1/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311G** | -1502.3602408; Eh | ||||
30-Jan-2019 | /Gas_Opt/wB97XD/Reactants/Cat/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311G** | -1179.6893983; Eh | ||||
30-Jan-2019 | /Gas_Opt/wB97XD/Reactants/Epoxyhexane/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -311.0392238; Eh |
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