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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_TS_118,2 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP | DEF2TZVPP | -5531.14938074; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CN___2__ B12Cl11CN_TS_201,8 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP | DEF2TZVPP | -5454.60675808; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_TS_342,0 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP | DEF2TZVPP | -5531.05321355; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_TS_174,0 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP | DEF2TZVPP | -5531.12362029; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH3NO___1__ B12Cl11CH3NO_TS_059,0 | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization TS | RB3LYP | DEF2TZVPP | -5531.73549351; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH3NO___1__ B12Cl11CH3NO_TS_146,9 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP | DEF2TZVPP | -5531.69941060; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_TS_121,8 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP | DEF2TZVPP | -5531.14755981; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH3NO___1__ B12Cl11CH3NO_TS_190,5 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP | DEF2TZVPP | -5531.68238808; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_TS_289,5 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP | DEF2TZVPP | -5531.07574330; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_TS_275,4 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP | DEF2TZVPP | -5531.08688133; Eh |
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