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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9g-pet3/9g-pet3-06-c2-h2o/9g-pet3-06-c2-h2o-orcasp 9g-pet3-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1493.36922552; Eh | |||
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-12-ts-rxt-t1/3s-brettphos-12-ts-rxt-t1-opt 3s-brettphos-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2694.46543964; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-16-t2-h2o/9h-pme3-16-t2-h2o-opt 9h-pme3-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1377.11784602; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome11-c4/3h-ptbu3-6ome11-c4-opt 3h_ptbu3_6ome11_c4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1592.42924675; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn19-t3/3h-ptbu3-6cn19-t3-opt 3h_ptbu3_6cn19_t3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1570.20094828; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-14-ts-t1-t2/3i-pad3-14-ts-t1-t2-orcasp 3i-pad3-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2346.65721286; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-17-ts-t2-t3/3a-pph3-17-ts-t2-t3-orcasp 3a-pph3-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1949.22849200; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-07-ts-c2-c3/9g-pet3-07-ts-c2-c3-orcasp 9g-pet3-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1493.35985611; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn15-t2/3e-pcy3-6cn15-t2-orcasp 3e_pcy3_6cn15_t2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1975.67172917; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-24-t5/3q-ruphos-24-t5-orcasp 3q-ruphos-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2571.86423811; Eh |
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