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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Aug-2023 | tBuPh_C5_OH_MeOH | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DGDZVP | -5092.81932019; Eh | |||
 | 2-Aug-2023 | tBuPh_C5_OH_MeOH_C70 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | - | VSTO-6G ZDO | - | |||
 | 2-Aug-2023 | tBuPh_C5_OH_MeOH_C60 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | VSTO-6G | - | |||
 | 2-Aug-2023 | hbtp_scholl_pm_pp_ts_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -1613.7742081; Eh | |||
 | 2-Aug-2023 | hbtp_scholl_pp_opt | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -1612.15474067; Eh | |||
 | 2-Aug-2023 | hbtp_scholl_pp_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -1613.8086974; Eh | |||
 | 2-Aug-2023 | hbtp_scholl_pm_pp_ts | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | DEF2SVP | -1612.11946267; Eh | |||
 | 2-Aug-2023 | hbtp_scholl_pm_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -1613.8044769; Eh | |||
 | 2-Aug-2023 | hbtp_scholl_pm_opt | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -1612.15052890; Eh | |||
 | 2-Aug-2023 | hbtp_ox_p_m_ts_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -1690.1551053; Eh |
Results 1-10 of 12 (Search time: 0.001 seconds).
Discover
Subject