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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Dec-2017 | /Racemization/Prod Prod | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.399385675; Eh | ||||
18-Apr-2017 | /B3LYP-D3 BnepF | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -393.357427940; Eh | ||||
18-Apr-2017 | /wB97xD TS2_adduct_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LanL2DZ; 6-311G** | -2478.86988373; Eh | ||||
18-Apr-2017 | /wB97xD TS3_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LanL2DZ; 6-311G** | -1155.32223413; Eh | ||||
18-Apr-2017 | /B3LYP-D3 TS-iso1_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -962.126145505; 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 | ||||
18-Apr-2017 | /wB97xD adduct | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -1055.84111585; Eh | ||||
18-Apr-2017 | /B3LYP-D3 NaFBOPh | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -862.720342085; Eh | ||||
18-Apr-2017 | /wB97xD BnepF | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -393.222873443; Eh |
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- 701 Alcohols
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- 701 Cyclic carbonates
- 701 Epoxy-alcohols
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