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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9h-pme3/9h-pme3-42-p1/9h-pme3-42-p1-orcasp 9h-pme3-42-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1508.04222380; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-09-c3/9h-pme3-09-c3-orcasp 9h-pme3-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1123.89219029; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome06-c2-h2o/3m-cyjohnphos-6ome06-c2-h2o-opt 3m_cyjohnphos_6ome06_c2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2303.41231743; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne06-ec2-h2o/3h-ptbu3-6cne06-ec2-h2o-opt 3h_ptbu3_6cne06_ec2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2056.48529120; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-10-ts-c3-c4/3h-ptbu3-10-ts-c3-c4-opt 3h-ptbu3-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1478.09728886; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome21-t4/3m-cyjohnphos-6ome21-t4-opt 3m_cyjohnphos_6ome21_t4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2051.32820736; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-25-int6t/unlig-pdoh2-25-int6t-orcasp unlig-pdoh2-25-int6t-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.44659375; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-43-t3-lig/3j-iprjohnphos-43-t3-lig-orcasp 3j-iprjohnphos-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2740.60824862; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-23-ts-c5-c6/3q-ruphos-23-ts-c5-c6-orcasp 3q-ruphos-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2571.83074413; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-54-cw-ref/3m-cyjohnphos-54-cw-ref-orcasp 3m-cyjohnphos-54-cw-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1626.35220086; Eh |
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