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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Nov-2023 | IM1 | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBE1PBE | DEF2SVP | -1892.06357842; Eh | |||
 | 14-Nov-2023 | ts3a_io_cb_f2_r | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -2587.50243720; Eh | |||
 | 14-Nov-2023 | PdCl2_Me | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -2046.45890498; Eh | |||
 | 14-Nov-2023 | Pd_dimerCl2_cb_Me | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -3173.02231127; Eh | |||
 | 14-Nov-2023 | PdClAllyl_cb_Me | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1934.21681273; Eh | |||
 | 14-Nov-2023 | ts_dimer_v2_cont | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -2949.64776769; Eh | |||
 | 14-Nov-2023 | ts_3a_v3_fromstep6 | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -2587.48557534; Eh | |||
 | 14-Nov-2023 | ts4a_alt2_BEST_pre_cont | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -2587.51872638; Eh | |||
 | 14-Nov-2023 | ts_N_loss_hydrogenation_3 | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -2453.74294985; Eh | |||
 | 14-Nov-2023 | TSPeri_tsfreq_dimer | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBE1PBE | DEF2SVP | -4480.78927062; Eh |
Results 21-30 of 65 (Search time: 0.001 seconds).
Discover
Calculation type