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Collection hits:
| Collection Name |
|---|
| Pd-catalyzed_Protodeboronation_JACS_ChemRxiv_v2 |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /base-reactants/base-reactants-obpin/base-reactants-obpin-orcasp base-reactants-obpin-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -485.24424886; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-09-c3/9d-mejohnphos-09-c3-orcasp 9d-mejohnphos-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1545.37304769; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-18-t3-boh3/3y-me4tbuxphos-18-t3-boh3-opt 3y-me4tbuxphos-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2544.49086097; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn17-ts-t2-t3/3e-pcy3-6cn17-ts-t2-t3-opt 3e_pcy3_6cn17_ts_t2_t3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2054.09885401; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-22-c5/3m-cyjohnphos-22-c5-opt 3m-cyjohnphos-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2189.08696635; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome08-c3-boh3/3e-pcy3-6ome08-c3-boh3-orcasp 3e_pcy3_6ome08_c3_boh3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2074.18642806; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-16-t2-h2o/3b-potol3-16-t2-h2o-orcasp 3b-potol3-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2066.77761728; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-04-ts-c1-c2/3i-pad3-04-ts-c1-c2-orcasp 3i-pad3-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2346.64300477; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-95-lpd0boh3/3h-ptbu3-95-lpd0boh3-orcasp 3h-ptbu3-95-lpd0boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1192.35930365; Eh |
Results 2891-2900 of 5927 (Search time: 0.007 seconds).