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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-81-t6ob-1h2o/3x-tbubrettphos-81-t6ob-1h2o-opt 3x-tbubrettphos-81-t6ob-1h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2307.38218263; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-04-ts-c1-c2/3o-davephos-04-ts-c1-c2-opt 3o-davephos-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2246.43805958; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-23-ts-c5-c6/3n-cymephos-23-ts-c5-c6-opt 3n-cymephos-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2228.28108448; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-42-p1/9h-pme3-42-p1-opt 9h-pme3-42-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1509.39563329; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-70-t4ob-2h2o/3y-me4tbuxphos-70-t4ob-2h2o-orcasp 3y-me4tbuxphos-70-t4ob-2h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2617.82977647; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-27-ts-t2-xa/3y-me4tbuxphos-27-ts-t2-xa-orcasp 3y-me4tbuxphos-27-ts-t2-xa-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2465.29242849; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-21-t4/3i-pad3-21-t4-orcasp 3i-pad3-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2171.01893549; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-01-rxt/3r-xphos-01-rxt-orcasp 3r-xphos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2463.01538065; Eh | |||
 | 26-Jan-2025 | /base-catalysis/base-catalysis-01-naphboh3-h2o/base-catalysis-01-naphboh3-h2o-opt base-catalysis-01-naphboh3-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -712.902315447; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-56-oh-ref/3h-ptbu3-56-oh-ref-opt 3h-ptbu3-56-oh-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1168.71811780; Eh |
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