Browsing by Subject hexaborate anions
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Jul-2023 | 1-B10Br9(CO)_(-)_ | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -23530.8209178; Eh | ||||
13-Jul-2023 | 1-B10Br9(CO)_to_2-B10Br9(CO) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | DEF2QZVPP | -23530.7725527; Eh | ||||
13-Jul-2023 | 1-B10Br9(H2O)_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -23493.9091846; Eh | ||||
13-Jul-2023 | 1-B10Br9(OC)_(-) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -23530.7498709; Eh | ||||
13-Jul-2023 | 1-B10Br9_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -23417.3352285; Eh | ||||
13-Jul-2023 | 1-B10Br9_to_2-B10Br9 | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization TS | RB3LYP | DEF2QZVPP | -23417.3234473; Eh | ||||
13-Jul-2023 | 1-B10Br9_to_2-B10Br9_(Br) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization TS | RB3LYP | DEF2QZVPP | -23417.3308180; Eh | ||||
13-Jul-2023 | 1-B10Br9Ar_(-) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -23944.9219024; Eh | ||||
13-Jul-2023 | 1-B10Br9He_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -23420.2541243; Eh | ||||
13-Jul-2023 | 1-B10Br9Kr_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -26171.2060116; Eh | ||||
13-Jul-2023 | 1-B10Br9N2_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -23526.9946113; Eh | ||||
13-Jul-2023 | 1-B10Br9N2_to_2-B10Br9N2 | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization TS | RB3LYP | DEF2QZVPP | -23526.9468607; Eh | ||||
13-Jul-2023 | 1-B10Br9Ne_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -23546.3181493; Eh | ||||
13-Jul-2023 | 1-B10Br9Xe_(-) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -23746.8396967; Eh | ||||
13-Jul-2023 | 1-B10Cl9(CO)_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -4504.88739204; Eh | ||||
13-Jul-2023 | 1-B10Cl9(CO)_to_2-B10Cl9(CO) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization TS | RB3LYP | DEF2QZVPP | -4504.83780583; Eh | ||||
13-Jul-2023 | 1-B10Cl9(H2O)_(-) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -4467.96723825; Eh | ||||
13-Jul-2023 | 1-B10Cl9(OC)_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -4504.81241616; Eh | ||||
13-Jul-2023 | 1-B10Cl9_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -4391.39736558; Eh | ||||
13-Jul-2023 | 1-B10Cl9_to_2-B10Cl9_ | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | DEF2QZVPP | -4391.39150089; Eh |