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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Feb-2023 | pmi6 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -558.5177186; Eh | |||
 | 15-Dec-2021 | TS(3Bendo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.7308121; Eh | |||
 | 15-Dec-2021 | TS(1Bendo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.7252675; Eh | |||
 | 15-Dec-2021 | TS(2Bendo)-ost | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.6968465; Eh | |||
 | 15-Dec-2021 | TS(1Bexo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.7319971; Eh | |||
 | 15-Dec-2021 | TS(2Bexo)-ost | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.7184913; Eh | |||
 | 15-Dec-2021 | TS(1Aexo)-ost | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | CC-PVTZ | -1769.60318767; Eh | |||
 | 30-Jan-2022 | frq_c2-bu4nRD_-1_5_inp | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 30-Jan-2022 | frq_c2_-1_6_inp | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 13-Feb-2023 | pmi5 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -465.6225213; Eh |
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Date issued
- 12 2023