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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-Jan-2024 | im3-tz | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UB3LYP | DEF2TZVP | -2468.5905294; Eh | ||||
8-Jan-2024 | cisa-cisb | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2466.45579599; Eh | ||||
8-Jan-2024 | cisc-tz | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UB3LYP | DEF2TZVP | -2468.6204448; Eh | ||||
8-Jan-2024 | im4-tz | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UB3LYP | DEF2TZVP | -2468.5934159; Eh |
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