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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Apr-2017 | /B3LYP-D3 TS2_with_OPh_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1856.06191934; Eh | ||||
1-Dec-2017 | /Racemization/Scan_H Scan_H | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -783.811400163; Eh | ||||
18-Apr-2017 | /B3LYP-D3 Fluorobenzene | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -331.586125084; Eh | ||||
1-Dec-2017 | /Racemization/Scan_H/TS_FAIL TS_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -783.832304928; Eh | ||||
18-Apr-2017 | /B3LYP-D3 NaF | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -262.236909795; Eh | ||||
1-Dec-2017 | /Racemization/Ensemble Ensemble | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -783.847573025; Eh | ||||
1-Dec-2017 | /Racemization/EnsembleBn_OCC EnsembleBn_OCC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -783.847601737; Eh | ||||
18-Apr-2017 | /B3LYP-D3 Int1_2_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -962.130822835; Eh | ||||
1-Dec-2017 | /Racemization/CC_Alk CC_Alk | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.399402698; Eh | ||||
18-Apr-2017 | /B3LYP-D3 Int1_1mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -962.128944389; Eh |
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- 701 Alcohols
- 701 Aluminum
- 701 Carbon dioxide fixation
- 701 Cyclic carbonates
- 701 Epoxy-alcohols
- 701 Glycidol
- 701 Homogeneous catalysis
- 701 IR spectroscopy
- 701 NMR spectroscopy
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- 832 Gaussian
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