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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-03-c1/3d-pcpt3-03-c1-orcasp 3d-pcpt3-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.07942012; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee18-ts-et2-et3/3h-ptbu3-6omee18-ts-et2-et3-opt 3h_ptbu3_6omee18_ts_et2_et3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2078.66157118; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-47-oacu-ref/3m-cyjohnphos-47-oacu-ref-opt 3m-cyjohnphos-47-oacu-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3713.38071224; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-14-ts-t1-t2/3c-pipr3-14-ts-t1-t2-opt 3c-pipr3-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1536.17200344; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-45-p1-h2o/3c-pipr3-45-p1-h2o-opt 3c-pipr3-45-p1-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2056.46899238; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-06-c2-h2o/3i-pad3-06-c2-h2o-opt 3i-pad3-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2425.72721359; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-01-rxt/9g-pet3-01-rxt-opt 9g-pet3-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1418.49575336; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-25-ts-t5-t6/3g-ptbu2cy-25-ts-t5-t6-orcasp 3g-ptbu2cy-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1805.50723250; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-15-t2/3y-me4tbuxphos-15-t2-orcasp 3y-me4tbuxphos-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2465.31257987; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome19-t3/3e-pcy3-6ome19-t3-orcasp 3e_pcy3_6ome19_t3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1822.22384492; Eh |
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