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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-pme3-40-ts-t2-p1/9h-pme3-40-ts-t2-p1-orcasp 9h-pme3-40-ts-t2-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1759.91249130; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-08-c3-boh3/3i-pad3-08-c3-boh3-orcasp 3i-pad3-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2422.97178101; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-39-t2-lig/3a-pph3-39-t2-lig-opt 3a-pph3-39-t2-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2909.67289146; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-43-t3-lig/3e-pcy3-43-t3-lig-opt 3e-pcy3-43-t3-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2755.50827664; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-08-c3-boh3/3a-pph3-08-c3-boh3-opt 3a-pph3-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1951.28028449; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-19-t3/3e-pcy3-19-t3-opt 3e-pcy3-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1709.97724038; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee17-et2-h2o/3e-pcy3-6omee17-et2-h2o-orcasp 3e_pcy3_6omee17_et2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2308.01284426; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee03-ec1/3t-tbujohnphos-6omee03-ec1-orcasp 3t_tbujohnphos_6omee03_ec1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2304.10886124; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-51-tl-ref/3e-pcy3-51-tl-ref-orcasp 3e-pcy3-51-tl-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2367.85671600; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-18-t3-boh3/3d-pcpt3-18-t3-boh3-orcasp 3d-pcpt3-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1842.36775540; Eh |
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