Browsing by Subject Tunnelling Splitting
Showing results 1 to 20 of 22
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
| 12-Aug-2024 | /HSSH HSSH_Reactant | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -797.569359997; Eh | |||
| 12-Aug-2024 | /HSSH HSSH_TS | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -797.559611419; Eh | |||
| 12-Aug-2024 | /MA MA_Reactant | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -267.150278146; Eh | |||
| 12-Aug-2024 | /MA MA_TS | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -267.145670810; Eh | |||
| 12-Aug-2024 | /NH3 NH3_Reactant | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -56.5496307900; Eh | |||
| 12-Aug-2024 | /NH3 NH3_TS | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -56.5423455605; Eh | |||
| 12-Aug-2024 | /Ph Ph_Reactant | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -307.457309954; Eh | |||
| 12-Aug-2024 | /Ph Ph_TS | Rodriguez, Sindy | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2TZVP | -307.451649357; Eh |