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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Oct-2019 | /C60ACET/OPTFREQ B4PPB5PP_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -2934.27367080; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B5P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3970.78159766; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B5PP_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2934.30912813; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A3PA4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -2798.07086484; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B5PP | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -2934.33618756; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ B5 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | cc-pVDZ | -5084.57432455; Eh | ||||
3-Oct-2019 | TS2_56d_TRIPLET | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UB3LYP | - | -2785.22810934; Eh | ||||
3-Oct-2019 | /C60ACET/SPE B5PP | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -2934.5378952; Eh | ||||
3-Oct-2019 | TS2_66_SOS | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UB3LYP | - | -2785.21809268; Eh | ||||
3-Oct-2019 | /ACET/SPE B6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -1839.2051095; Eh |
Results 31-40 of 453 (Search time: 0.0 seconds).
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- 143 RB3LYP
- 102 RM06L
- 56 KT1xc
- 56 S12g-x PBEc
- 51 UB3LYP
- 15 RM062X
- 12 RCAM-B3LYP
- 8 UCAM-B3LYP