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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-17-ts-t2-t3/9b-cptjohnphos-17-ts-t2-t3-orcasp 9b-cptjohnphos-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2108.29645476; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-04-ts-c1-c2/3c-pipr3-04-ts-c1-c2-orcasp 3c-pipr3-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1534.55728389; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome05-c2/3m-cyjohnphos-6ome05-c2-orcasp 3m_cyjohnphos_6ome05_c2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2224.69083398; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-24-t5/3u-tbumephos-24-t5-orcasp 3u-tbumephos-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2071.46547818; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-96-hc4/3h-ptbu3-96-hc4-orcasp 3h-ptbu3-96-hc4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1708.58357249; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-28-int7t-boh3/unlig-pdoh2-28-int7t-boh3-opt unlig-pdoh2-28-int7t-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.37477534; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-06-c2-h2o/3t-tbujohnphos-06-c2-h2o-opt 3t-tbujohnphos-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2034.51777335; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-10-ts-c3-c4/3o-davephos-10-ts-c3-c4-opt 3o-davephos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2070.69134908; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-19-t3/3r-xphos-19-t3-opt 3r-xphos-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2290.11778115; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-19-int7c/unlig-pdoh2-19-int7c-orcasp unlig-pdoh2-19-int7c-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1223.80926136; Eh |
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