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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 B6PA7P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -3011.66256173; Eh | |||
 | 3-Oct-2019 | /C60ACET/OPTFREQ C60 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -2286.42777924; Eh | |||
 | 12-Jun-2019 | /SPE TS_A4PA5P_ENDO_B | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -4020.5094078; Eh | |||
 | 21-May-2019 | A5P_ENDO_B | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -4020.5597806; Eh | |||
 | 12-Jun-2019 | /SPE TS_A3PB1 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -3674.5590763; Eh | |||
 | 12-Jun-2019 | /SPE TS_A53AA_ENDO_A | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | - | -1531.1615251; Eh | |||
| 21-May-2019 | PRODUCT_3AA | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | - | -1531.2412113; Eh | |||
 | 3-Oct-2019 | /C60ACET/OPTFREQ PRODUCT_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2441.21764099; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE B5PP_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2934.5136081; Eh | |||
| 21-May-2019 | TS_A2A3PP_ENDO | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -4020.4249345; Eh |
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Date issued
- 9 2023