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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 3-Oct-2019 | I1_66_TRIPLET | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | - | -2785.24164119; Eh | |||
![]() | 3-Oct-2019 | I2_55_TRIPLET | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | - | -2785.25534654; Eh | |||
![]() | 3-Oct-2019 | /C60ACET/OPTFREQ A6PA8P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -3011.68934643; Eh | |||
![]() | 3-Oct-2019 | /C60ACET/OPTFREQ A6PA7P_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -3011.71763021; Eh | |||
![]() | 3-Oct-2019 | /ACET/SPE B5B6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -1839.1736592; Eh | |||
![]() | 3-Oct-2019 | I1_56d_TRIPLET | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | - | -2785.24241478; Eh | |||
![]() | 3-Oct-2019 | /C60ACET/OPTFREQ A7A8_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4048.15432672; Eh | |||
![]() | 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 | |||
![]() | 3-Oct-2019 | I2_55_Singlet_Open_Shell | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | - | -2785.25534942; Eh |
Results 81-90 of 267 (Search time: 0.001 seconds).