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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /3i-xphos/3i-xphos-00-lpdoh2 3i-xphos-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3805.40573290; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-03-c1 3d-cyjohnphos-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2110.39771224; Eh | |||
 | 6-Aug-2024 | /9h-pme3/9h-pme3-84-lig 9h-pme3-84-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -460.38537981; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-79-ts-hc3-pd0boh3 2g-pcy3-79-ts-hc3-pd0boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2194.58970543; Eh | |||
 | 7-Aug-2024 | /2j-ptbu3/2j-ptbu3-17-ts-t2-t3 2j-ptbu3-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1730.15889474; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-16-t2-h2o 9e-pcbu3-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1726.53561455; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-41-p1-boh3 2c-pph3-41-p1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2906.86292968; Eh | |||
 | 6-Aug-2024 | /3h-ruphos/3h-ruphos-16-t2-h2o 3h-ruphos-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2571.86773897; Eh | |||
 | 6-Aug-2024 | /3q-adjohnphos/3q-adjohnphos-24-t5 3q-adjohnphos-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.36020635; Eh | |||
 | 6-Aug-2024 | /9g-pet3/9g-pet3-15-t2 9g-pet3-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1417.06288776; Eh |
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