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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/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/Ensemble/M06-2X Ensemble | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -631.352655174; Eh | |||
| 8-Oct-2019 | /Decarboxylation/M06_2X/GC GC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -456.902150062; Eh | |||
| 8-Oct-2019 | /Racemization/TMA_Cat/M06_2X/TS1 TS1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311G(D,P) | -631.314708533; Eh | |||
| 8-Oct-2019 | /Decarboxylation/M06_2X/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311G(D,P) | -456.777838702; Eh | |||
| 8-Oct-2019 | /Decarboxylation/M06_2X/TS/After After | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -456.875749807; Eh | |||
| 8-Oct-2019 | /Racemization/TMA_Cat/M06_2X/TS2 TS2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311G(D,P) | -631.315715080; Eh | |||
| 8-Oct-2019 | /Racemization/TMA_Cat/Ensemble/M06-2X Ensemble-Oriented | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -631.356220133; Eh |
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