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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Nov-2023 | TS6P1_3atsdimer_ClAlAl_f2_r | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -5399.54195293; 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 | IM4__PdClAllyl_sqpl | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -2699.77842155; 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 | PdCl2_Me | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -2046.45890498; Eh | |||
 | 14-Nov-2023 | IM6_postts5a_cb3_fcont_r_irc_calcfc_ms50_freq | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBE1PBE | DEF2SVP | -5399.57984028; Eh | |||
 | 14-Nov-2023 | TS2_ts_PdClAllyl_sqpl_f_r | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -2699.77312571; Eh | |||
 | 14-Nov-2023 | TS4P3_ts5a_cb3_fcont_r | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -5399.55718089; Eh | |||
 | 14-Nov-2023 | Precat_Pd_dimerCl2_cb | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -4704.15003967; Eh |
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