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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Apr-2023 | /adducts frq_optTS_boh3_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum; Single point Minimum | DFT | def2-TZVP | -3502.99572697; -3502.99572682; Eh; Eh | |||
 | 6-Apr-2023 | /adducts frq_optTS_boh3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3513.04666068; Eh | |||
 | 6-Apr-2023 | /adducts frq_optTS_boh3_w_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3501.89140849; Eh | |||
 | 6-Apr-2023 | /adducts frq_optTS_bOTf3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVP | -6170.87023227; Eh | |||
 | 6-Apr-2023 | /adducts frq_optTS_bph3_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum; Single point Minimum | DFT | def2-TZVP | -3970.45131282; -3970.45131305; Eh; Eh | |||
 | 6-Apr-2023 | /adducts frq_optTS_bph3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3980.48102064; Eh | |||
 | 6-Apr-2023 | /adducts frq_optTS_bph3_w_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3969.34594195; Eh | |||
 | 2-Feb-2019 | alledo01 | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | - | |||
| 8-Oct-2019 | alledo01 | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | - | |||
| 2-Feb-2019 | alledo02 | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | - | |||
| 8-Oct-2019 | alledo02 | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | - | |||
| 2-Feb-2019 | alledo03 | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | - | - | |||
| 8-Oct-2019 | alledo03 | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | - | - | |||
| 2-Feb-2019 | alledo04 | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | - | |||
| 8-Oct-2019 | alledo04 | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | - | |||
| 2-Feb-2019 | alledo05 | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | - | - | |||
| 2-Feb-2019 | alledo06 | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | - | |||
| 2-Feb-2019 | alledo07 | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | - | - | |||
| 2-Feb-2019 | alledo08 | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | - | |||
| 2-Feb-2019 | alledo09 | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | - | - |