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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-Oct-2019 | /Decarboxylation/M06_2X/Int Int | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311G(D,P) | -456.777829265; Eh | ||||
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/PM6/TS1 TS1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPM6 | VSTO-6G ZDO | -0.299241736265; Eh | ||||
8-Oct-2019 | /Decarboxylation/M06_2X/TS/FAIL_FromZoom2 FAIL_FromZoom2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311G(D,P) | -456.752195714; Eh | ||||
8-Oct-2019 | /Decarboxylation/M06_2X/Scan2/Scan_Frozen Scan_Frozen | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311G(D,P) | -456.854271286; Eh |
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- 1360 Homogeneous catalysis
- 1089 Carbon dioxide fixation
- 832 Reaction mechanisms
- 723 Alcohols
- 701 Aluminum
- 701 Cyclic carbonates
- 701 Epoxy-alcohols
- 701 Glycidol
- 701 IR spectroscopy
- 701 NMR spectroscopy
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