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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-90-ts-hc1-hc2/3h-ptbu3-90-ts-hc1-hc2-orcasp 3h-ptbu3-90-ts-hc1-hc2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1960.47723849; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-43-t3-lig/9h-pme3-43-t3-lig-orcasp 9h-pme3-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1584.26185079; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-21-t4/3m-cyjohnphos-21-t4-orcasp 3m-cyjohnphos-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1934.76837191; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-h2o/base-reactants-h2o-orcasp base-reactants-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -76.25345220; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome16-t2-h2o/3t-tbujohnphos-6ome16-t2-h2o-opt 3t_tbujohnphos_6ome16_t2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2148.80724331; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-20-ts-t3-t4/9e-pcbu3-20-ts-t3-t4-opt 9e-pcbu3-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1474.45284212; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-19-int7c/unlig-pdoh2-19-int7c-opt unlig-pdoh2-19-int7c-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.35923748; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn13-t1/3m-cyjohnphos-6cn13-t1-opt 3m_cyjohnphos_6cn13_t1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2204.82462053; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-00-lpdoh2/3c-pipr3-00-lpdoh2-opt 3c-pipr3-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1950.67397660; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-24-t5/3r-xphos-24-t5-opt 3r-xphos-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2542.15487719; Eh |
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