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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Apr-2017 | /B3LYP Cat | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1091.66477115; Eh | ||||
18-Apr-2017 | /B3LYP-D3 BnepBenzene | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -525.147485317; Eh | ||||
18-Apr-2017 | /B3LYP-D3 Int2_2_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1155.61447626; Eh | ||||
18-Apr-2017 | /B3LYP Int2_1_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1155.60878437; Eh | ||||
18-Apr-2017 | /B3LYP Int1_2_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -962.104134231; Eh | ||||
18-Apr-2017 | /B3LYP-D3 BnepOPh | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -600.435315726; Eh | ||||
18-Apr-2017 | /B3LYP NaFBOPh | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -862.694118189; Eh | ||||
18-Apr-2017 | /B3LYP-D3 phosphine | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -461.172569291; Eh | ||||
18-Apr-2017 | /B3LYP-D3 1Int-cis_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1423.34191367; Eh | ||||
18-Apr-2017 | /B3LYP Int1_1mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -962.102625354; Eh |
Results 31-40 of 219 (Search time: 0.002 seconds).
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Subject
- 130 Nickel
- 117 Homogeneous catalysis
- 72 Boranes
- 63 Reaction mechanisms
- 61 Borylation
- 58 Benzofuran
- 58 Diboron activation
- 38 Aryl
- 38 borilation
- 38 Cross-coupling
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