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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 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 | ||||
18-Apr-2017 | /wB97xD Fluorobenzene | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -331.465126634; Eh | ||||
18-Apr-2017 | /M06-2X TS2_without_OPh_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -2009.50778624; Eh | ||||
18-Apr-2017 | /M06-2X TS2_adduct_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -2478.66050018; Eh | ||||
18-Apr-2017 | /M06-2X Int2_1_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -1155.20901680; Eh | ||||
18-Apr-2017 | /M06-2X TS-iso2_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -1616.27706235; Eh | ||||
18-Apr-2017 | /M06-2X Cat | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -1091.40667549; 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
- 131 Aryl
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- 832 Gaussian
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