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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 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 Int1_2_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -961.917007379; Eh | ||||
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 BnepOPh | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -600.210933012; 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 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 Int2_1_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -1155.20901680; Eh |
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- 424 Alcohols
- 424 Aluminum
- 424 Carbon dioxide fixation
- 424 Cyclic carbonates
- 424 Epoxy-alcohols
- 424 Glycidol
- 424 Homogeneous catalysis
- 424 IR spectroscopy
- 424 NMR spectroscopy
- 74 Aryl
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