Browsing by Subject energy decomposition analysis
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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-B10Cl9_to_2-B10Cl9_(Cl) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization TS | RB3LYP | DEF2QZVPP | -4391.38811298; Eh | |||
 | 13-Jul-2023 | 1-B10Cl9Ar_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -4918.98348237; Eh | |||
 | 13-Jul-2023 | 1-B10Cl9He_(-) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -4394.31686508; Eh | |||
 | 13-Jul-2023 | 1-B10Cl9Kr_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -7145.26756119; Eh | |||
 | 13-Jul-2023 | 1-B10Cl9N2_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -4501.05984398; Eh | |||
 | 13-Jul-2023 | 1-B10Cl9N2_to_2-B10Cl9N2 | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization TS | RB3LYP | DEF2QZVPP | -4501.01132680; Eh | |||
 | 13-Jul-2023 | 1-B10Cl9Ne_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -4520.38010173; Eh | |||
 | 13-Jul-2023 | 1-B10Cl9Xe_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -4720.90119405; Eh | |||
 | 13-Jul-2023 | 1-B10I9(CO)_(-) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -3042.88877715; Eh | |||
 | 13-Jul-2023 | 1-B10I9(CO)_to_2-B10I9(CO) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization TS | RB3LYP | DEF2QZVPP | -3042.84164485; Eh | |||
 | 13-Jul-2023 | 1-B10I9(H2O)_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -3005.98438595; Eh | |||
 | 13-Jul-2023 | 1-B10I9(N2)_to_2-B10I9(N2) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization TS | RB3LYP | DEF2QZVPP | -3039.01635468; Eh | |||
 | 13-Jul-2023 | 1-B10I9(OC)_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -3042.82123882; Eh | |||
 | 13-Jul-2023 | 1-B10I9_(-) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -2929.41054403; Eh | |||
 | 13-Jul-2023 | 1-B10I9_to_2-B10I9 | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization TS | RB3LYP | DEF2QZVPP | -2929.39170814; Eh | |||
 | 13-Jul-2023 | 1-B10I9_to_2-B10I9_(I) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization TS | RB3LYP | DEF2QZVPP | -2929.40902882; Eh | |||
 | 13-Jul-2023 | 1-B10I9Ar_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -3456.99410771; Eh | |||
 | 13-Jul-2023 | 1-B10I9He_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -2932.32587922; Eh | |||
 | 13-Jul-2023 | 1-B10I9Kr_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -5683.27798161; Eh | |||
 | 13-Jul-2023 | 1-B10I9N2_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -3039.06329420; Eh |