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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Oct-2019 | /Racemization/TMA_Cat/M06_2X/Ensemble_Oriented Ensemble_Oriented | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -631.355030611; Eh | |||
| 8-Oct-2019 | /Racemization/TMA_Cat/B97_D3/Ensemble_Oriented Ensemble_Oriented | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G(D,P) | -631.245888405; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/Prod_Isom Prod_Isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -456.399339169; Eh | |||
| 8-Oct-2019 | /Racemization/TMA_Cat/M06_2X/GC_R GC_R | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -456.902150062; Eh | |||
| 8-Oct-2019 | /Decarboxylation/M06_2X/TS/Before Before | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -456.902119692; Eh | |||
| 8-Oct-2019 | /Racemization/TMA_Cat/M06_2X/TMA TMA | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -174.431219736; Eh | |||
| 8-Oct-2019 | /Racemization/TMA_Cat/M06_2X/TS1/After After | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -631.356418435; Eh | |||
| 8-Oct-2019 | /Racemization/TMA_Cat/M06_2X/TS1/Before Before | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -631.316442661; Eh | |||
| 8-Oct-2019 | /Racemization/TMA_Cat/PM6/Ensemble_Oriented Ensemble_Oriented | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | -0.305796171352; Eh | |||
| 8-Oct-2019 | /Racemization/TMA_Cat/Ensemble/M06-2X Ensemble | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -631.352655174; Eh |
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