Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Oct-2021 | TS_BH_m_pCF3styr | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -985.810185806; Eh | |||
 | 1-Oct-2021 | TS_BH_m_atfms | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -1192.19915626; Eh | |||
 | 1-Oct-2021 | TS_BH_am_hfib | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -1091.83288988; Eh | |||
 | 1-Oct-2021 | TS_BH_m_tfmvs | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -1152.86508186; Eh | |||
 | 1-Oct-2021 | TS_BH_am_tfmb | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -794.006858018; Eh | |||
 | 1-Oct-2021 | TS_BH_m_hfib | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -1091.83090985; Eh | |||
 | 1-Oct-2021 | TS_BH_m_tfmb | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -794.003474183; Eh | |||
 | 1-Oct-2021 | TS_BH_Cy | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -573.599547942; Eh | |||
 | 1-Oct-2021 | TS_SN2_pCF3styr | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -3637.37328846; Eh |
Results 91-99 of 99 (Search time: 0.0 seconds).