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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-ptbu3-6cn20-ts-t3-t4/3h-ptbu3-6cn20-ts-t3-t4-orcasp 3h_ptbu3_6cn20_ts_t3_t4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1568.38535243; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-04-ts-c1-c2/3k-phjohnphos-04-ts-c1-c2-orcasp 3k-phjohnphos-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2103.27865849; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-45-p1-h2o/3e-pcy3-45-p1-h2o-orcasp 3e-pcy3-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2752.51328521; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-18-t3-boh3/3f-pcy2tbu-18-t3-boh3-orcasp 3f-pcy2tbu-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1882.73246387; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-50-cl-ref/3t-tbujohnphos-50-cl-ref-opt 3t-tbujohnphos-50-cl-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2515.24399829; Eh | |||
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-35-ts-ya-c1/3s-brettphos-35-ts-ya-c1-opt 3s-brettphos-35-ts-ya-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2694.46347566; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-08-c3-boh3/3q-ruphos-08-c3-boh3-opt 3q-ruphos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2574.68830658; Eh | |||
 | 26-Jan-2025 | /3l-phdavephos/3l-phdavephos-15-t2/3l-phdavephos-15-t2-opt 3l-phdavephos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2239.27149208; Eh | |||
 | 8-Nov-2025 | /3m-cyjohnphos/3m-cyjohnphos-12-ts-rxt-t1/3m-cyjohnphos-12-ts-rxt-t1-orcasp 3m_cyjohnphos_12_ts_rxt_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2110.40596208; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-23-ts-c5-c6/3c-pipr3-23-ts-c5-c6-orcasp 3c-pipr3-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1610.81184680; Eh |
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