Browsing by Author Artigas, Albert
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jan-2024 | alpha_int_4 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | - | - | |||
 | 29-Jan-2024 | alpha_ts_1 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | - | - | |||
 | 29-Jan-2024 | alpha_ts_2 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | - | - | |||
 | 21-May-2019 | B1 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -3674.6287284; Eh | |||
 | 29-Jan-2024 | beta_int_2 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | - | - | |||
 | 29-Jan-2024 | beta_int_3 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | - | - | |||
 | 29-Jan-2024 | beta_int_4 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | - | - | |||
 | 29-Jan-2024 | beta_ts_1 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | - | - | |||
 | 29-Jan-2024 | beta_ts_2 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | - | - | |||
| 21-May-2019 | C1 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -3674.6030123; Eh | |||
| 22-Oct-2020 | C60 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM062X | CC-PVTZ | -2286.1876382; Eh | |||
| 22-Oct-2020 | C60 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM062X | CC-PVTZ | -2286.1876382; Eh | |||
 | 22-Oct-2020 | C60 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM062X | CC-PVTZ | -2286.1876382; Eh | |||
 | 3-Oct-2019 | /C60ACET/OPTFREQ A1 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3757.18041472; Eh | |||
 | 3-Oct-2019 | /C60ACET/OPTFREQ A10 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -5162.02176403; Eh | |||
 | 3-Oct-2019 | /C60ACET/OPTFREQ A10_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -5161.99160046; Eh | |||
 | 3-Oct-2019 | /C60ACET/OPTFREQ A2 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2720.74715354; Eh | |||
 | 3-Oct-2019 | /C60ACET/OPTFREQ A3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2798.09478919; Eh | |||
 | 3-Oct-2019 | /C60ACET/OPTFREQ A3P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | cc-pVDZ | -2798.09392815; Eh | |||
 | 3-Oct-2019 | /C60ACET/OPTFREQ A3PA4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -2798.07086484; Eh |