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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-May-2019 | TS_A1A2 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -3674.5202321; Eh | |||
| 21-May-2019 | PRODUCT_3AAP | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | - | -1531.2408812; Eh | |||
 | 3-Oct-2019 | TS_56d_CONCERTED | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RB3LYP | - | -2785.22292762; Eh | |||
 | 3-Oct-2019 | /C60ACET/OPTFREQ B6P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3011.67550807; Eh | |||
 | 3-Oct-2019 | /C60ACET/OPTFREQ B6PA7P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -3011.68803019; Eh | |||
 | 3-Oct-2019 | /C60ACET/OPTFREQ PRODUCT | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2441.24498186; Eh | |||
 | 3-Oct-2019 | /C60ACET/OPTFREQ PPH3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -1036.38610999; Eh | |||
| 21-May-2019 | C1 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -3674.6030123; Eh | |||
 | 3-Oct-2019 | /C60ACET/OPTFREQ B6A7_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4048.11372625; Eh | |||
 | 3-Oct-2019 | /C60ACET/OPTFREQ B6_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4048.12013886; Eh |
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