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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
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 | ||||
2-Feb-2019 | alledo03 | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | - | - | ||||
2-Feb-2019 | alledo05 | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | - | - | ||||
12-Jun-2019 | /OPTFREQ TS_A4PA5P_EXO_A | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4020.16364419; Eh | ||||
12-Jun-2019 | /OPTFREQ TS_A53AA_EXO_A | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RB3LYP | - | -1530.97978042; Eh | ||||
12-Jun-2019 | /OPTFREQ TS_A53AA_ENDO_B | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RB3LYP | - | -1530.99018686; Eh |
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