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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /base-reactants/base-reactants-pdboh32/base-reactants-pdboh32-orcasp base-reactants-pdboh32-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -631.29552044; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-42-p1/3j-iprjohnphos-42-p1-orcasp 3j-iprjohnphos-42-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2664.36512026; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-09-c3/3a-pph3-09-c3-orcasp 3a-pph3-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1697.33568007; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn20-ts-t3-t4/3e-pcy3-6cn20-ts-t3-t4-opt 3e_pcy3_6cn20_ts_t3_t4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1802.03574233; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-17-ts-t2-t3/3m-cyjohnphos-17-ts-t2-t3-opt 3m-cyjohnphos-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2189.04311392; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-32-rmurxt/unlig-pdoh2-32-rmurxt-opt unlig-pdoh2-32-rmurxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1680.41408600; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-88-hc1-boh3/3h-ptbu3-88-hc1-boh3-opt 3h-ptbu3-88-hc1-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2214.80008479; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome02-ts-rxt-c1/3m-cyjohnphos-6ome02-ts-rxt-c1-orcasp 3m_cyjohnphos_6ome02_ts_rxt_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2224.61870601; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn14-ts-t1-t2/3m-cyjohnphos-6cn14-ts-t1-t2-orcasp 3m_cyjohnphos_6cn14_ts_t1_t2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2202.40299092; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-14-ts-t1-t2/3c-pipr3-14-ts-t1-t2-orcasp 3c-pipr3-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1534.55787473; Eh |
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