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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Jan-2024 | 3_H2O_CH3CN_P1 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | DEF2TZVP | -3684.4637616; Eh | |||
 | 8-Jan-2024 | 3_H2O_CH3CN_O2 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | DEF2TZVP | -3684.4715635; Eh | |||
 | 8-Jan-2024 | 3_H2O_CH3CN | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | DEF2TZVP | -3534.0741483; Eh | |||
 | 8-Jan-2024 | TS_3_H2O_O2 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | DEF2TZVP | -4312.7664963; Eh | |||
 | 8-Jan-2024 | 3_H2O_P1 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | DEF2TZVP | -4312.8004486; Eh | |||
 | 8-Jan-2024 | 3_H2O_O2 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | DEF2TZVP | -4312.8065266; Eh | |||
 | 8-Jan-2024 | 3_CH3CN | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | DEF2TZVP | -3457.5952856; Eh | |||
 | 8-Jan-2024 | 3_Cl | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | DEF2TZVP | -3785.1843967; Eh | |||
 | 8-Jan-2024 | TS_3_O2 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | DEF2TZVP | -4236.2703862; Eh | |||
 | 8-Jan-2024 | 3_H2O | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | DEF2TZVP | -4162.4128095; Eh |
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