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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Jul-2017 | Int12h | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; SDD | -1137.99217859; Eh | ||||
21-Jul-2017 | Int9h | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; SDD | -1138.05035270; Eh | ||||
21-Jul-2017 | 12a | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RM06 | 6-31G* | -384.247585773; Eh | ||||
11-Mar-2021 | DCM_INTDiazo | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) SDD GEN | -2421.82507113; Eh | ||||
21-Jun-2019 | /Pinacolato CsBCO3 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -695.309289275; Eh | ||||
21-Jul-2017 | Int3f | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; LANL2DZ; SDD | -1266.04505523; Eh | ||||
21-Jul-2017 | Int4f | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; LANL2DZ; SDD | -1266.04089038; Eh | ||||
21-Jun-2019 | /Pinacolato After_borylation | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -2142.07325910; Eh | ||||
21-Jun-2019 | /Pinacolato CatNi2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -2588.73128690; Eh | ||||
21-Jun-2019 | /Pinacolato CsCl | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -480.225823775; Eh |
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Subject
- 896 Homogeneous catalysis
- 598 Carbon dioxide fixation
- 567 Reaction mechanisms
- 483 DFT
- 437 Alcohols
- 424 Aluminum
- 424 Cyclic carbonates
- 424 Epoxy-alcohols
- 424 Glycidol
- 424 IR spectroscopy
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