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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Dec-2023 | B12I11_C2H6S_+159 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -4053.05078437; Eh | |||
 | 13-Dec-2023 | B12I11_C2H6S_+353 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -4052.96789279; Eh | |||
 | 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_045,3 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -5531.17486566; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_091,8 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -5531.16062383; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_094,5 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -5531.15964220; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_116,5 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -5531.15065990; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH2NO___2__ B12Cl11CH2NO_066,0 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -5531.17062171; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_CH3NO___1__ B12Cl11CH3NO_000,0 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -5531.76085693; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_B12Cl11_OH___2__ B12Cl11OH | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -5437.67283015; Eh | |||
| 12-Jun-2024 | /B12X11NH3/_H2O__0_ H2O | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -76.4672471781; Eh |
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