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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3o-davephos/3o-davephos-23-ts-c5-c6/3o-davephos-23-ts-c5-c6-orcasp 3o-davephos-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2320.17730700; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne05-ec2/3m-cyjohnphos-6cne05-ec2-orcasp 3m_cyjohnphos_6cne05_ec2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2436.34750530; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-99-lig/9c-etjohnphos-99-lig-orcasp 9c-etjohnphos-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -960.22287740; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-16-t2-h2o/3g-ptbu2cy-16-t2-h2o-opt 3g-ptbu2cy-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1807.47414629; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-36-ts-rxt-yb/3r-xphos-36-ts-rxt-yb-opt 3r-xphos-36-ts-rxt-yb-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2542.13822803; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-22-c5/3r-xphos-22-c5-opt 3r-xphos-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2542.17660868; Eh | |||
 | 26-Jan-2025 | /base-catalysis/base-catalysis-00-ts-naphboh3-ts0/base-catalysis-00-ts-naphboh3-ts0-orcasp base-catalysis-00-ts-naphboh3-ts0-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -636.00281176; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee06-ec2-h2o/3e-pcy3-6omee06-ec2-h2o-orcasp 3e_pcy3_6omee06_ec2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2308.05517750; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-01-rxt/3g-ptbu2cy-01-rxt-orcasp 3g-ptbu2cy-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1729.27672652; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-01-rxt/9h-pme3-01-rxt-orcasp 9h-pme3-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1299.53859877; Eh |
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