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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | 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 | ArFRadical | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-311G(D,P) | -331.585968529; Eh | ||||
30-Aug-2019 | TSdirecttransIrad | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | LANL2DZ 6-311G** GEN | -813.255599961; Eh | ||||
30-Aug-2019 | LCu2BpinF | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-311G** GEN | -1011.30954874; Eh |
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