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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /9g-pet3/9g-pet3-41-p1-boh3 9g-pet3-41-p1-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1996.85714981; Eh | |||
 | 6-Aug-2024 | /base-reactants/base-reactants-naphbpin base-reactants-naphbpin-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -795.037088585; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-04-ts-c1-c2 3k-tbujohnphos-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1956.00337060; Eh | |||
 | 6-Aug-2024 | /3q-adjohnphos/3q-adjohnphos-25-ts-t5-t6 3q-adjohnphos-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.33962080; Eh | |||
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-20-ts-t3-t4 2j-ptbu3-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1476.37987402; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-48-c-ref 3k-tbujohnphos-48-c-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1395.70182403; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-16-t2-h2o 2c-pph3-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1949.25085865; Eh | |||
 | 6-Aug-2024 | /base-catalysis/base-catalysis-00-ts-naphboh3-ts0 base-catalysis-00-ts-naphboh3-ts0-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -636.547631012; Eh | |||
 | 6-Aug-2024 | /3l-tbumephos/3l-tbumephos-16-t2-h2o 3l-tbumephos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2073.73323241; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-04-ts-c1-c2 9e-pcbu3-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1650.20596671; Eh |
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