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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-10-ts-c3-c4/3u-tbumephos-10-ts-c3-c4-opt 3u-tbumephos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1821.64629518; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-49-t-ref/3m-cyjohnphos-49-t-ref-opt 3m-cyjohnphos-49-t-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1551.83967751; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-19-t3/3k-phjohnphos-19-t3-opt 3k-phjohnphos-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1929.81006121; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-13-t1/3h-ptbu3-13-t1-opt 3h-ptbu3-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1653.86093944; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-81-t6ob-1h2o/3w-tbuxphos-81-t6ob-1h2o-orcasp 3w-tbuxphos-81-t6ob-1h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2076.50181047; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee08-ec3-bpinoh/3e-pcy3-6omee08-ec3-bpinoh-orcasp 3e_pcy3_6omee08_ec3_bpinoh | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2308.05472983; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-44-ts-t3-p1/9h-pme3-44-ts-t3-p1-orcasp 9h-pme3-44-ts-t3-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1584.24242013; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-08-c3-boh3/3d-pcpt3-08-c3-boh3-orcasp 3d-pcpt3-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1842.40140664; Eh | |||
 | 26-Jan-2025 | /base-catalysis/base-catalysis-10-ts-naphbpinoh-ts0/base-catalysis-10-ts-naphbpinoh-ts0-opt base-catalysis-10-ts-naphbpinoh-ts0-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -870.740309703; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-06-c2-h2o/9d-mejohnphos-06-c2-h2o-opt 9d-mejohnphos-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1799.14546903; Eh |
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