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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Dec-2023 | B12I10SCN+I | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP | DEF2TZVPP | -4066.05809474; Eh | |||
 | 13-Dec-2023 | B12I11-C2H7N_TS_+0_+177 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP | DEF2TZVPP | -3710.19885264; Eh | |||
 | 13-Dec-2023 | B12I11-C2H7N_TS_+142_+248 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP | DEF2TZVPP | -3710.16963158; Eh | |||
 | 13-Dec-2023 | B12I11_C2H6S_TS_+035_+159 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP | DEF2TZVPP | -4053.03106197; Eh | |||
 | 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_TS_180,7 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP | DEF2TZVPP | -5531.11739727; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_TS_098,3 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP | DEF2TZVPP | -5531.15606114; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH3NO___1__ B12Cl11CH3NO_TS_215,7 | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization TS | RB3LYP | DEF2TZVPP | -5531.67211096; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_TS_293,4 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP | DEF2TZVPP | -5531.07181746; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_TS_246,2 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP | DEF2TZVPP | -5531.09435208; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH3NO___1__ B12Cl11CH3NO_TS_178,0 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP | DEF2TZVPP | -5531.68788101; Eh |
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