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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 29-Nov-2024 | /fig_s5/opt_freq fig_s5_ts_2_isom | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2664.50198602; Eh | |||
![]() | 29-Nov-2024 | /fig_s5/opt_freq fig_s5_ts_2_ins | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2664.51951719; Eh | |||
![]() | 29-Nov-2024 | /fig_s5/opt_freq fig_s5_ts_1 | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2664.49164556; Eh | |||
![]() | 29-Nov-2024 | /fig_s2 fig_s2_ts_s3 | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ CC-PVTZ | -2537.743335; Eh | |||
![]() | 29-Nov-2024 | /fig_s2 fig_s2_ts_s1 | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ CC-PVTZ | -2537.7395388; Eh | |||
![]() | 29-Nov-2024 | /fig_s2 fig_s2_ts_s4 | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ CC-PVTZ | -2537.7430592; Eh | |||
![]() | 29-Nov-2024 | /fig_s2 fig_s2_ts_s2 | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ CC-PVTZ | -2537.7016558; Eh |
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- 2 2023