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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 Scan_H | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -783.811400163; Eh | ||||
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/Ensemble Ensemble | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -783.847573025; Eh | ||||
1-Dec-2017 | /Racemization/EnsembleBn_OCC EnsembleBn_OCC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -783.847601737; Eh | ||||
1-Dec-2017 | /Racemization/CC_Alk CC_Alk | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.399402698; Eh | ||||
1-Dec-2017 | /Racemization/Prod Prod | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.399385675; Eh | ||||
1-Dec-2017 | /Racemization/Ep_Alk Ep_Alk | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -267.772995968; Eh | ||||
1-Dec-2017 | /Racemization/Int Int | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.397886704; Eh | ||||
30-Jan-2019 | /Solv_Opt/wB97XD/IC IC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G** | -1490.80703657; Eh | ||||
30-Jan-2019 | /Solv_Opt/wB97XD/FC FC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G** | -1679.41560825; Eh |
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