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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 3-Oct-2019 | TS2_56d_TRIPLET | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UB3LYP | - | -2785.22810934; Eh | |||
![]() | 3-Oct-2019 | TS2_66_SOS | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UB3LYP | - | -2785.21809268; Eh | |||
![]() | 3-Oct-2019 | TS2_55_SOS | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UB3LYP | - | -2785.24962224; Eh | |||
![]() | 3-Oct-2019 | TS1_66_SOS | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UB3LYP | - | -2785.20774107; Eh | |||
![]() | 3-Oct-2019 | TS2_56f_TRIPLET | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UB3LYP | - | -2785.24870535; Eh | |||
![]() | 3-Oct-2019 | TS1_55_SOS | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UB3LYP | - | -2785.22892587; Eh | |||
![]() | 3-Oct-2019 | TS1_66_TRIPLET | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UB3LYP | - | -2785.21305952; Eh | |||
![]() | 3-Oct-2019 | TS2_55_TRIPLET | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UB3LYP | - | -2785.24734895; Eh | |||
![]() | 3-Oct-2019 | TS1_55_TRIPLET | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UB3LYP | - | -2785.23034467; Eh | |||
![]() | 3-Oct-2019 | /OPTFREQ TS_C2C3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | - | -3240.51321170; Eh |
Results 1-10 of 11 (Search time: 0.001 seconds).