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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 A7P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3011.72341494; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A6P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3011.73701702; Eh | ||||
13-Sep-2021 | da_c60_R-56 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -2481.1828758; Eh | ||||
3-Oct-2019 | I2_55_Singlet_Open_Shell | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | - | -2785.25534942; Eh | ||||
3-Oct-2019 | I1_55_Triplet | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | - | -2785.24377038; Eh | ||||
3-Oct-2019 | CYCLOPENTADIENE | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | - | -194.115117243; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A7_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4048.18520584; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A6A7_66 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4048.18133428; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A6PA7P_66 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -3011.73339086; Eh | ||||
3-Oct-2019 | /C60ACET/OPTFREQ A6P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3011.75112345; Eh |
Results 91-100 of 341 (Search time: 0.001 seconds).
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- 143 RB3LYP
- 102 RM06L
- 51 UB3LYP
- 15 RM062X
- 12 RCAM-B3LYP
- 8 UCAM-B3LYP