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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Jul-2017 | Int4g | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RM06 | 6-31G*; SDD | -1137.99647206; Eh | ||||
21-Jul-2017 | 2k | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RM06 | 6-31G* | -157.086411748; Eh | ||||
21-Jul-2017 | TS(4-13)h | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RM06 | 6-31G*; SDD | -1137.98073062; Eh | ||||
21-Jul-2017 | Int10h | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; SDD | -1138.04485445; Eh | ||||
21-Jul-2017 | Int2g | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RM06 | 6-31G*; SDD | -980.882816599; Eh | ||||
21-Jul-2017 | Int13h | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RM06 | 6-31G*; SDD | -1137.99110548; Eh | ||||
21-Jul-2017 | Int8h | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; SDD | -1138.05061331; Eh | ||||
21-Jul-2017 | TS(12-5)h | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; SDD | -1137.99045733; Eh | ||||
21-Jul-2017 | TS(7-10)h | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RM06 | 6-31G*; SDD | -1137.97965738; Eh | ||||
21-Jul-2017 | TS(6-9)h | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; SDD | -1137.98765919; Eh |
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Subject
- 2039 Homogeneous catalysis
- 1390 Reaction mechanisms
- 1089 Carbon dioxide fixation
- 807 Density functional calculations
- 723 Alcohols
- 701 Aluminum
- 701 Cyclic carbonates
- 701 Epoxy-alcohols
- 701 Glycidol
- 701 IR spectroscopy
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