Browsing by Subject Tunneling Splitting
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| 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 | /DSOH DSOH_Reactant | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM062X | DEF2TZVP | -474.582194743; Eh | |||
 | 12-Aug-2024 | /DSOH DSOH_TS | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM062X | DEF2TZVP | -474.575022893; Eh | |||
 | 12-Aug-2024 | /FABA FABA_Reactant | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -610.617265730; Eh | |||
 | 12-Aug-2024 | /FABA FABA_TS | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -610.609758476; Eh | |||
 | 12-Aug-2024 | /FAFA FAFA_Reactant | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -379.565790347; Eh | |||
 | 12-Aug-2024 | /FAFA FAFA_TS | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -379.557656578; Eh | |||
 | 12-Aug-2024 | /FAPA FAPA_Reactant | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -455.706084758; Eh | |||
 | 12-Aug-2024 | /FAPA FAPA_TS | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -455.698048984; Eh | |||
 | 12-Aug-2024 | /HOOH HOOH_Reactant | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -151.551245568; Eh | |||
 | 12-Aug-2024 | /HOOH HOOH_TS | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -151.549639086; Eh | |||
 | 12-Aug-2024 | /HP HP_Reactant | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -650.662993508; Eh | |||
 | 12-Aug-2024 | /HP HP_TS | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -650.659238822; Eh |