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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3i-pad3/3i-pad3-02-ts-rxt-c1/3i-pad3-02-ts-rxt-c1-orcasp 3i-pad3-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2346.65780404; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-16-t2-h2o/3c-pipr3-16-t2-h2o-orcasp 3c-pipr3-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1610.84445312; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-03-int1/unlig-pdoh2-03-int1-orcasp unlig-pdoh2-03-int1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.41431623; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-09-c3/3k-phjohnphos-09-c3-orcasp 3k-phjohnphos-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1927.66858570; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-11-c4/3c-pipr3-11-c4-orcasp 3c-pipr3-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1358.90840891; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6omee08-ec3-bpinoh/3m-cyjohnphos-6omee08-ec3-bpinoh-opt 3m_cyjohnphos_6omee08_ec3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2537.61263977; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne17-et2-h2o/3h-ptbu3-6cne17-et2-h2o-opt 3h_ptbu3_6cne17_et2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2056.44416301; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-62-t3ob-h2o/3w-tbuxphos-62-t3ob-h2o-opt 3w-tbuxphos-62-t3ob-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2387.60020117; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-01-rxt/3j-iprjohnphos-01-rxt-opt 3j-iprjohnphos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1879.72528986; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-21-t4/3g-ptbu2cy-21-t4-opt 3g-ptbu2cy-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1555.42836320; Eh |
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