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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-57-koh-ref/3t-tbujohnphos-57-koh-ref-opt 3t-tbujohnphos-57-koh-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2072.69084481; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-20-ts-t3-t4/3x-tbubrettphos-20-ts-t3-t4-opt 3x-tbubrettphos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2364.14029125; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-07-ts-c2-c3/3h-ptbu3-07-ts-c2-c3-opt 3h-ptbu3-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1730.20134483; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn01-rxt/3e-pcy3-6cn01-rxt-opt 3e_pcy3_6cn01_rxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1977.80782480; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-05-c2/3k-phjohnphos-05-c2-opt 3k-phjohnphos-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2105.59431661; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-01-rxt/9e-pcbu3-01-rxt-opt 9e-pcbu3-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1650.21961538; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6omee19-et3-bpinoh/3m-cyjohnphos-6omee19-et3-bpinoh-orcasp 3m_cyjohnphos_6omee19_et3_bpinoh | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2534.79441035; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-40-ts-t2-p1/3a-pph3-40-ts-t2-p1-orcasp 3a-pph3-40-ts-t2-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2906.80691142; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-04-ts-c1-c2/3a-pph3-04-ts-c1-c2-orcasp 3a-pph3-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.95274536; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6omee15-ts-et1-et2/3m-cyjohnphos-6omee15-ts-et1-et2-opt 3m_cyjohnphos_6omee15_ts_et1_et2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2461.23360330; Eh |
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