Browsing by Subject Boranes
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Aug-2019 | 1Int2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -962.123471074; Eh | |||
| 30-Aug-2019 | 1Intcis | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -1423.33281938; Eh | |||
| 30-Aug-2019 | 1Inttrans | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -1423.34867312; Eh | |||
| 30-Aug-2019 | adduct | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -628.027368359; 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 | ArBpinRadical | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-311G(D,P) | -485.836323904; Eh | |||
| 30-Aug-2019 | ArF_Reactive | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -331.586073131; 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 | ArFRadical | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-311G(D,P) | -331.585968529; Eh | |||
| 30-Aug-2019 | B2pin2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -508.161166289; Eh | |||
| 18-Apr-2017 | /B3LYP 1Int-cis_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1423.29631146; Eh | |||
| 18-Apr-2017 | /B3LYP 1Int-trans_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1423.30696336; Eh | |||
| 18-Apr-2017 | /B3LYP 2Int-cis_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1616.78808928; Eh | |||
| 18-Apr-2017 | /B3LYP 2Int-trans_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1616.78208924; Eh | |||
| 18-Apr-2017 | /B3LYP adduct | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -1056.14943309; Eh | |||
| 18-Apr-2017 | /B3LYP B2nep2 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -586.810853945; Eh | |||
| 18-Apr-2017 | /B3LYP BnepBenzene | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -525.130577758; Eh | |||
| 18-Apr-2017 | /B3LYP BnepF | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -393.348893232; Eh | |||
| 18-Apr-2017 | /B3LYP BnepOPh | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -600.416972998; Eh | |||
| 18-Apr-2017 | /B3LYP Cat | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1091.66477115; Eh |