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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/Nidppf_ethene G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -4846.4185311; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/ethene G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -78.6177377; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/COD G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -312.1423956; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/Ni_Cl_dppf_open-dppf_+_PhCH2CH2_rad G16_SP_BB_Benzene_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -8797.8335896; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/NiClHdppf_styrene_isom G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5538.409515; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/PhCH2CH2I G16_SP_Benzene_BB_as_radanion | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -321.8003384; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/styrene G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -309.7490337; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/TS_Ni_Cl_CH2CH2Ph_dppf_bH_elim G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -5538.3941339; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/NiBrHdppf_styrene_isom G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -7652.3326139; Eh | |||
![]() | 25-Aug-2020 | /Ni_dppf_alkyl/PhCH2CH2Br G16_SP_Benzene_BB_as_radanion | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -2884.5514018; Eh |
Results 21-30 of 322 (Search time: 0.001 seconds).
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Subject
- 322 Halides
- 322 Nickel
- 322 Reaction mechanisms
- 186 Cross-coupling
- 136 Structure-activity relationships
Calculation type
Method
- 86 RB3LYP
- 69 RM06
- 63 UB3LYP
- 60 UM06
- 12 RCAM-B3LYP
- 8 RBP86
- 4 DLPNO-CCSD(T)
- 4 RM06L
- 4 RwB97XD