Browsing by Subject TUNNELLING SPLITTING
Showing results 1 to 10 of 10
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Aug-2024 | /BD-D6 BD-D6_Reactant | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -155.963643394; Eh | |||
| 12-Aug-2024 | /BD-D6 BD-D6_TS | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -155.962450931; Eh | |||
| 12-Aug-2024 | /BzOH BzOH_Reactant | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X | DEF2TZVP | -346.757055043; Eh | |||
| 12-Aug-2024 | /BzOH BzOH_TS | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -346.754761449; Eh | |||
| 12-Aug-2024 | /BzSH BzSH_Reactant | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -669.720711615; Eh | |||
| 12-Aug-2024 | /BzSH BzSH_TS | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -669.718974119; Eh | |||
| 12-Aug-2024 | /CBuFA CBuFA_Reactant | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -420.997889459; Eh | |||
| 12-Aug-2024 | /CBuFA CBuFA_TS | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -420.997433729; Eh | |||
| 12-Aug-2024 | /IPr IPr_Reactant | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -195.275686888; Eh | |||
| 12-Aug-2024 | /IPr IPr_TS | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -195.274238259; Eh |