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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Jun-2019 | /Pinacolato CatNi(I) | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LanL2DZ; 6-311G** | - | |||
| 30-Aug-2019 | ArFRadical | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-311G(D,P) | -331.585968529; Eh | |||
| 30-Aug-2019 | ArBpinCs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-311G** GEN | -505.711135843; Eh | |||
| 30-Aug-2019 | ArFCs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-311G** GEN | -351.475934382; Eh | |||
| 30-Aug-2019 | ArBpinRadical | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-311G(D,P) | -485.836323904; Eh | |||
| 30-Aug-2019 | LCuIIBpin | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-311G** GEN | -911.235313223; Eh | |||
| 30-Aug-2019 | LCu2BpinF | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-311G** GEN | -1011.30954874; Eh | |||
| 30-Aug-2019 | TSdirecttransIrad | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | LANL2DZ 6-311G** GEN | -813.255599961; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_aryl/NiBrdppf2_Phrad G16_SP_BB_Benzene_OpenShellSinglet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -10833.0711199; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_aryl/Nidppf2_HATS G16_SP_BB_Benzene_OpenShellSinglet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -10833.0640357; Eh |
Results 1-10 of 71 (Search time: 0.001 seconds).