Browsing by Subject Aryl Halides
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Aug-2019 | CuLBpin | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -911.434911245; Eh | |||
| 30-Aug-2019 | CuLF | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -757.281742080; Eh | |||
| 30-Aug-2019 | CuTS_alter | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -1167.22935538; Eh | |||
| 30-Aug-2019 | Int-cis-mono | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -962.119470474; Eh | |||
| 30-Aug-2019 | Int-trans-mono | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -962.123412740; Eh | |||
| 30-Aug-2019 | Int2_trans | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -1577.51522380; Eh | |||
| 30-Aug-2019 | IntCuB | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -481.655815489; Eh | |||
| 30-Aug-2019 | Intprev | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -1590.21582937; Eh | |||
| 30-Aug-2019 | IntprevCu | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -835.696579220; Eh | |||
| 30-Aug-2019 | IntprevTS2Cu | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -1905.05063646; Eh | |||
| 30-Aug-2019 | IntSal | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -1236.16689345; 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 | LCuBpinCs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -931.255188751; 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 | NiCOD | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -793.646244644; Eh | |||
| 30-Aug-2019 | phosphine | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -461.171818035; Eh | |||
| 30-Aug-2019 | PrevTS2Cu | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -1905.04075903; Eh | |||
| 30-Aug-2019 | Product_BpinBenz | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -485.819339884; Eh | |||
| 30-Aug-2019 | tetraBCuI | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -681.563685170; Eh | |||
| 30-Aug-2019 | tetraBF2Cs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -473.893575851; Eh |