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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Jul-2023 | B6Br5He_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -13023.5451663; Eh | ||||
13-Jul-2023 | 1-B10Br9(CO)_(-)_ | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -23530.8209178; Eh | ||||
13-Jul-2023 | 2-B10Br9N2_(-) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -23526.9874325; Eh | ||||
13-Jul-2023 | 2-B10Cl9Ne_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -4520.40052658; Eh | ||||
13-Jul-2023 | 1-B10I9Ne_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -3058.39236528; Eh | ||||
13-Jul-2023 | 2-B10I9_(-) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -2929.42642290; Eh | ||||
13-Jul-2023 | B6I5Ne_(-) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -1767.43227840; Eh | ||||
13-Jul-2023 | B6Br5_(-) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -13020.6296772; Eh | ||||
13-Jul-2023 | B6Cl5_(-)_B3LYP | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -2450.57777375; Eh | ||||
13-Jul-2023 | 1-B10Br9(OC)_(-) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -23530.7498709; Eh |
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