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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome14-ts-t1-t2/3h-ptbu3-6ome14-ts-t1-t2-orcasp 3h_ptbu3_6ome14_ts_t1_t2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.28272689; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-04-ts-c1-c2/3d-pcpt3-04-ts-c1-c2-orcasp 3d-pcpt3-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.07423247; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-22-c5/3d-pcpt3-22-c5-orcasp 3d-pcpt3-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1842.39418495; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-10-ts-c3-c4/9c-etjohnphos-10-ts-c3-c4-opt 9c-etjohnphos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1625.49793988; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-85-c2dim/3t-tbujohnphos-85-c2dim-opt 3t-tbujohnphos-85-c2dim-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3412.35930821; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-28-xa/3w-tbuxphos-28-xa-opt 3w-tbuxphos-28-xa-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2059.22353260; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-62-t3ob-h2o/3x-tbubrettphos-62-t3ob-h2o-orcasp 3x-tbubrettphos-62-t3ob-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2613.34863227; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-03-c1/3aa-adbrettphos-03-c1-orcasp 3aa-adbrettphos-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3000.09955355; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-21-t4/3t-tbujohnphos-21-t4-orcasp 3t-tbujohnphos-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1780.38137841; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-11-c4/3f-pcy2tbu-11-c4-orcasp 3f-pcy2tbu-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1630.78305210; Eh |
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