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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/B97_D3/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G(D,P) | -631.200246508; 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/TMA_Cat/B97_D3/TS_From_HO_Frozen TS_From_HO_Frozen | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G(D,P) | -631.200246109; Eh | ||||
8-Oct-2019 | /Racemization/TMA_Cat/B97_D3/GC_R GC_R | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G(D,P) | -456.805765952; Eh | ||||
8-Oct-2019 | /Racemization/TMA_Cat/B97_D3/TS_2D TS_2D | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G(D,P) | -631.199657902; Eh | ||||
8-Oct-2019 | /Racemization/TMA_Cat/B97_D3/TMA TMA | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G(D,P) | -174.418088076; Eh |
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