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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 phosphine | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -461.103298962; Eh | ||||
18-Apr-2017 | /wB97xD NaF | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -262.140896644; Eh | ||||
18-Apr-2017 | /wB97xD NaOPh | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -469.179789969; Eh | ||||
18-Apr-2017 | /wB97xD TS2_without_OPh_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LanL2DZ; 6-311G** | -2009.68772396; Eh | ||||
18-Apr-2017 | /wB97xD TS2_with_OPh_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LanL2DZ; 6-311G** | -1855.51647499; Eh | ||||
18-Apr-2017 | /wB97xD 2Int_trans_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1616.49341888; Eh | ||||
18-Apr-2017 | /wB97xD 1Int-trans_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1423.07252122; Eh | ||||
18-Apr-2017 | /wB97xD Int2_1mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1155.31795408; Eh | ||||
18-Apr-2017 | /wB97xD Int2_2_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1155.32266478; Eh | ||||
18-Apr-2017 | /wB97xD TS1_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LanL2DZ; 6-311G** | -1422.98739769; 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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