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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 16-Sep-2024 | Depside- | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | DEF2TZVP | -994.0840691; Eh | |||
![]() | 16-Sep-2024 | TS1 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | DEF2TZVP | -1107.276993; Eh | |||
![]() | 16-Sep-2024 | 1-_O2 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | DEF2TZVP | -1107.2954887; Eh | |||
![]() | 16-Sep-2024 | o2 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | DEF2TZVP | -150.3903243; Eh | |||
![]() | 16-Sep-2024 | 1 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | DEF2TZVP | -956.9003111; Eh |
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