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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Oct-2019 | /C60ACET/OPTFREQ B5PP_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2934.30912813; Eh | |||
 | 3-Oct-2019 | /C60ACET/OPTFREQ A3PA4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -2798.07086484; Eh | |||
 | 3-Oct-2019 | /C60ACET/OPTFREQ B5PP | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2934.33618756; Eh | |||
 | 3-Oct-2019 | /C60ACET/OPTFREQ B5 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | cc-pVDZ | -5084.57432455; Eh | |||
 | 3-Oct-2019 | TS2_56d_TRIPLET | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UB3LYP | - | -2785.22810934; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE B5PP | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2934.5378952; Eh | |||
 | 3-Oct-2019 | TS2_66_SOS | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UB3LYP | - | -2785.21809268; Eh | |||
 | 3-Oct-2019 | /ACET/SPE B6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -1839.2051095; Eh | |||
 | 3-Oct-2019 | PRODUCT_56d_TRIPLET | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point TS | UB3LYP | - | -2785.25268520; Eh | |||
 | 3-Oct-2019 | TS2_55_SOS | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UB3LYP | - | -2785.24962224; Eh |
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