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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_079,2 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -5531.16567845; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CN___2__ B12Cl11CN_037,5 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -5454.67268648; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_NH2___2__ B12Cl11NH2 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -5417.78438015; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl10_CH2NO__1__ B12Cl10CH2NO_299,1_157,9 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -5070.79858857; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_096,0 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -5531.15499227; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl10_CH2NO__1__ B12Cl10CH2NO_300,4 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -5070.79803103; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH3NO___1__ B12Cl11CH3NO_034,0 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -5531.74789836; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CHN__1__ B12Cl11NCH | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -5455.22184662; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_085,0 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -5531.15925686; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH3NO___1__ B12Cl11CH3NO_030,6 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -5531.74927966; Eh |
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