Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Oct-2025 | /B3LYP MA | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -306.613578378; Eh | |||
 | 1-Oct-2025 | /B3LYP B_C3H5 | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -673.315018853; Eh | |||
 | 1-Oct-2025 | /B3LYP 2_MA | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | UB3LYP | DEF2TZVPP | - | |||
 | 1-Oct-2025 | /B3LYP 5_H | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -28691.1712064; Eh | |||
 | 1-Oct-2025 | /B3LYP Q_I | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -699.692988730; Eh | |||
 | 1-Oct-2025 | /B3LYP 1_I | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3872.88582401; Eh | |||
 | 1-Oct-2025 | /B3LYP 1_H | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3575.64304347; Eh | |||
 | 1-Oct-2025 | /B3LYP 5_ST | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -29000.3391178; Eh | |||
 | 1-Oct-2025 | /B3LYP Q | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -401.800169250; Eh | |||
 | 1-Oct-2025 | /M062X HCB11F10_Allyl_iodide_TS_DB | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization TS | UM062X | DEF2TZVPP | -1726.34848483; Eh |
Results 1-10 of 129 (Search time: 0.001 seconds).
Discover
Subject
- 129 Boron
- 129 Mass spectrometry
- 129 Radical reactions
Program name
- 129 Gaussian
Calculation type