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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_000,0 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -5531.19638063; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH3NO___1__ B12Cl11CH3NO_113,7 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -5531.71156781; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH3NO___1__ B12Cl11CH3NO_044,3 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -5531.74365620; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CN___2__ B12Cl11CN_000,0 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -5454.68737289; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_CO__0_ CO | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -113.363253469; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH3NO___1__ B12Cl11CH3NO_051,3 | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -5531.73778473; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl10_CH2NO__1__ B12Cl10CH2NO_078,4 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -5070.88787382; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_060,4 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -5531.16794428; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_NH3___2__ B12Cl11NH3 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -5418.38391938; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH3NO___1__ B12Cl11CH3NO_146,6 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -5531.69904060; Eh |
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