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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 3-Oct-2019 | I2_55_TRIPLET | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | - | -2785.25534654; Eh | |||
![]() | 3-Oct-2019 | I1_56d_TRIPLET | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | - | -2785.24241478; 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 | I1_56d_SOS | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | - | -2785.23964694; Eh | |||
![]() | 3-Oct-2019 | I2_56d_SOS | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | - | -2785.24059501; Eh | |||
![]() | 3-Oct-2019 | I1_66_SOS | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | - | -2785.23889656; Eh | |||
![]() | 3-Oct-2019 | I1_55_SOS | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | - | -2785.24144297; Eh |
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