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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jan-2019 | /Reductive_Elimination TS-6-Ni(II) | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -2083.5844991; Eh | ||||
18-Apr-2017 | /B3LYP-D3 BnepF | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -393.357427940; 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 | /B3LYP-D3 NaFBOPh | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -862.720342085; Eh | ||||
18-Apr-2017 | /B3LYP 1Int-cis_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1423.29631146; Eh | ||||
18-Apr-2017 | /B3LYP B2nep2 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -586.810853945; Eh | ||||
18-Apr-2017 | /B3LYP TS2_with_OPh_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -2317.12477985; Eh | ||||
18-Apr-2017 | /B3LYP TS3_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1155.57792942; Eh | ||||
18-Apr-2017 | /B3LYP Fluorobenzene | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -331.580394245; Eh | ||||
18-Apr-2017 | /B3LYP phosphine | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -461.167090441; Eh |
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- 154 Nickel
- 152 Homogeneous catalysis
- 86 Halides
- 81 Cross-coupling
- 73 Structure-activity relationships
- 68 Aryl
- 68 Boranes
- 68 borilation
- 62 Alcohols
- 62 Aluminum
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