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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Jul-2019 | COD | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G** GEN | -312.015145030; Eh | ||||
17-Jul-2019 | NiCOD | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-311G** GEN | -793.391945770; Eh | ||||
17-Jul-2019 | Post-TS2-adduct-mono | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-311G** GEN | -2017.82202830; Eh | ||||
1-Dec-2017 | /Racemization/Scan_H Scan_H | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -783.811400163; 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 | ||||
1-Dec-2017 | /Racemization/CC_Alk CC_Alk | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.399402698; Eh | ||||
1-Dec-2017 | /Racemization/Prod Prod | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.399385675; Eh | ||||
18-Apr-2017 | /wB97xD Cat | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1091.53055854; Eh | ||||
18-Apr-2017 | /wB97xD NaFBOPh | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -862.448698432; Eh |
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- 421 Homogeneous catalysis
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- 330 Alcohols
- 330 Carbon dioxide fixation
- 317 Aluminum
- 317 Cyclic carbonates
- 317 Epoxy-alcohols
- 317 Glycidol
- 317 IR spectroscopy
- 317 NMR spectroscopy
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- 716 Gaussian