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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-May-2019 | C1 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -3674.6030123; Eh | |||
| 18-Oct-2023 | C1 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2767.79457540; Eh | |||
| 27-Feb-2024 | C1 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2767.79457540; Eh | |||
| 27-Feb-2024 | C1 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2767.79457540; Eh | |||
 | 17-Aug-2022 | C2_t_C7Br7+3_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UBLYP | 6-311+G(D,P) | -18284.3770665; Eh | |||
 | 17-Jan-2020 | c2DD_frq | Swart, Marcel | ADF; 2017 | Single point TS | DFT | TZ2P | - | |||
 | 17-Jan-2020 | c2DD_opt | Swart, Marcel | ADF; 2017 | Geometry optimization Quild | DFT | TZ2P | - | |||
 | 17-Jan-2020 | c2DU_frq | Swart, Marcel | ADF; 2017 | Single point TS | DFT | TZ2P | - | |||
 | 17-Jan-2020 | c2DU_opt | Swart, Marcel | ADF; 2017 | Geometry optimization Quild | DFT | TZ2P | - | |||
 | 18-Oct-2022 | c2h2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -76.8252099; Eh | |||
 | 19-Oct-2022 | c2h2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -76.8252099; Eh | |||
 | 13-Feb-2023 | c2h2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -76.8252099; Eh | |||
 | 13-Feb-2023 | c2h4 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -79.2368593; Eh | |||
 | 18-Oct-2022 | c2h6 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -79.2368593; Eh | |||
 | 19-Oct-2022 | c2h6 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -79.2368593; Eh | |||
 | 17-Jan-2020 | c3_frq | Swart, Marcel | ADF; 2017 | Single point TS | DFT | TZ2P | - | |||
 | 17-Jan-2020 | c3_opt | Swart, Marcel | ADF; 2017 | Single point Quild | DFT | TZ2P | - | |||
 | 18-Oct-2022 | c3h8 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -118.2756736; Eh | |||
 | 19-Oct-2022 | c3h8 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -118.2756736; Eh | |||
 | 13-Feb-2023 | c3h8 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -118.2756736; Eh |