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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/PM6/TS1 TS1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPM6 | VSTO-6G ZDO | -0.299241736265; 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/PM6 Ensemble | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | -0.307506495988; Eh | ||||
8-Oct-2019 | /Racemization/TMA_Cat/PM6/TS2 TS2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPM6 | VSTO-6G ZDO | -0.298806546859; Eh | ||||
8-Oct-2019 | /Racemization/TMA_Cat/Ensemble/PM6 Ensemble-Oriented | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | -0.306980217793; Eh | ||||
8-Oct-2019 | /Racemization/TMA_Cat/PM6/TS1/Before Before | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | -0.299247180580; Eh | ||||
8-Oct-2019 | /Racemization/TMA_Cat/PM6/TS2/Freq2 Freq2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPM6 | VSTO-6G ZDO | -0.298888571472; Eh | ||||
8-Oct-2019 | /Racemization/TMA_Cat/PM6/TS2/Freq Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPM6 | VSTO-6G ZDO | -0.298806546851; Eh | ||||
8-Oct-2019 | /Racemization/TMA_Cat/PM6/TMA TMA | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | - | ||||
8-Oct-2019 | /Racemization/TMA_Cat/PM6/GC_R GC_R | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | -0.287457266542; Eh |
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