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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Oct-2019 | /ACET/OPTFREQ B8A7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -2875.56231798; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE B4PB5P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3970.9785195; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE B6PA7P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3011.9007884; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A7P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3011.9336251; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A6P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3011.9653765; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A8P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3011.9893869; Eh | |||
 | 3-Oct-2019 | /ACET/SPE B5 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -1839.1857393; Eh | |||
 | 3-Oct-2019 | /ACET/OPTFREQ WILKINSON | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3679.83632010; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE B5_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -5084.8325938; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE A8_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -4048.4833552; Eh |
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