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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_A3A4P_EXO_B | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -4020.4296763; Eh | |||
 | 3-Oct-2019 | /C60ACET/OPTFREQ C6A8_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4048.13342533; Eh | |||
 | 12-Jun-2019 | /OPTFREQ TS_C1A2 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -3674.19607774; Eh | |||
 | 12-Jun-2019 | /SPE TS_C1A2 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -3674.5170916; Eh | |||
 | 3-Oct-2019 | /C60ACET/SPE B6_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -4048.3663417; Eh | |||
 | 3-Oct-2019 | /ACET/SPE B7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -1839.2148759; Eh | |||
 | 3-Oct-2019 | TS_66_CONCERTED | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | - | -2785.21244452; Eh | |||
 | 12-Jun-2019 | /OPTFREQ TS_A53AA_EXO_B | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RB3LYP | - | -1530.98246498; Eh | |||
 | 12-Jun-2019 | /SPE TS_A53AA_EXO_B | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | - | -1531.1542308; Eh | |||
| 21-May-2019 | TS_A3A4P_EXO_A | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -4020.4308984; Eh |
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