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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_TS_+035_+159 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP | DEF2TZVPP | -4053.03106197; Eh | |||
 | 13-Dec-2023 | B12I11_C2H6S_+035 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -4053.09948018; Eh | |||
 | 13-Dec-2023 | B12I11_C2H6S_+353 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -4052.96789279; Eh | |||
 | 13-Dec-2023 | B12I11_C2H6S_+000 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -4053.11464815; Eh | |||
 | 13-Dec-2023 | B12I11_C2H6S_+159 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -4053.05078437; Eh | |||
 | 13-Dec-2023 | B12I8SCN_12S-34CN | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3172.43712237; Eh | |||
 | 13-Dec-2023 | B12I11_CH3S | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -4013.15396870; Eh | |||
 | 13-Dec-2023 | B12I11_CH2 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3614.26950728; Eh | |||
 | 13-Dec-2023 | B12I11H_1-_R | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -3575.56565697; Eh | |||
 | 13-Dec-2023 | B12I8SCN_1SCN_2-3-5X_e5 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3172.41975412; Eh |
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- 46 Boron
- 46 Ion soft-landing
- 46 Selectivity