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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Oct-2021 | /lin/ox2 s_lin_t_44_2_110-101 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6124207; Eh | |||
 | 2-Oct-2021 | /lin/ox3 z_lin_t_24_3_111-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3371786; 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 | |||
| 2-Feb-2019 | alledo08 | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | - | |||
| 2-Feb-2019 | alledo07 | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | - | - | |||
| 18-Jun-2019 | Calix5OMe | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | - | - | |||
 | 3-Oct-2019 | /C60ACET/OPTFREQ C6_56 | Artigas, Albert | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4048.17080257; Eh |
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