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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Jul-2015 | /Butylamine/Catalyzed/TBD/Scan Scan | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RPM6 | - | -0.280438686170; Eh | ||||
1-Dec-2017 | /Mechanisms/OH_Insertion/Bimetallic/TS_FC_2Al/Scan2D/FAIL FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | - | -0.919379165136; Eh | ||||
1-Dec-2017 | /Mechanisms/OH_Insertion/Bimetallic/TS_FC_2Al/Scan2D Scan2D | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | - | -0.970058030316; Eh | ||||
1-Dec-2017 | /Mechanisms/No_Al/Uncatalyzed/TS/Scan2 Scan2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | - | -0.217608961065; Eh | ||||
1-Dec-2017 | /Extra_Calculations/TS_PM6 TS_PM6 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPM6 | - | -0.965854689372; Eh | ||||
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 |
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