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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Apr-2017 | /wB97xD Int1_1_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -961.914571172; Eh | ||||
18-Apr-2017 | /wB97xD TS-iso1_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LanL2DZ; 6-311G** | -961.912128846; Eh | ||||
18-Apr-2017 | /wB97xD BnepOPh | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -600.210933012; Eh | ||||
18-Apr-2017 | /wB97xD Na | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -162.174194676; Eh | ||||
18-Apr-2017 | /wB97xD TS2_with_OPh_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LanL2DZ; 6-311G** | -2316.62325503; Eh | ||||
18-Apr-2017 | /wB97xD 1Int-cis_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1423.06036328; Eh | ||||
18-Apr-2017 | /wB97xD TS1_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LanL2DZ; 6-311G** | -961.844047666; Eh | ||||
18-Apr-2017 | /wB97xD TS_form_adduct | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -1055.83565138; Eh | ||||
18-Apr-2017 | /wB97xD BnepBenzene | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -524.948316906; Eh | ||||
18-Apr-2017 | /wB97xD B2nep2 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -586.616132879; Eh |
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Subject
- 589 Homogeneous catalysis
- 478 Reaction mechanisms
- 469 Alcohols
- 469 Carbon dioxide fixation
- 447 Aluminum
- 447 Cyclic carbonates
- 447 Epoxy-alcohols
- 447 Glycidol
- 447 IR spectroscopy
- 447 NMR spectroscopy
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