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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-12-ts-rxt-t1/3j-iprjohnphos-12-ts-rxt-t1-opt 3j-iprjohnphos-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1879.70573320; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-18-t3-boh3/3r-xphos-18-t3-boh3-opt 3r-xphos-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2542.17979363; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-19-t3/3g-ptbu2cy-19-t3-opt 3g-ptbu2cy-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1555.41372104; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-12-ts-rxt-t1/3a-pph3-12-ts-rxt-t1-orcasp 3a-pph3-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.96091593; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-17-ts-t2-t3/3q-ruphos-17-ts-t2-t3-orcasp 3q-ruphos-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2571.84567138; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-00-lpdoh2/9d-mejohnphos-00-lpdoh2-orcasp 9d-mejohnphos-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2321.41508121; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-01-rxt/9d-mejohnphos-01-rxt-orcasp 9d-mejohnphos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1721.01649148; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-76-t5ob-1h2o/3y-me4tbuxphos-76-t5ob-1h2o-opt 3y-me4tbuxphos-76-t5ob-1h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2159.36819475; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-72-t4-boh3h2o/3y-me4tbuxphos-72-t4-boh3h2o-opt 3y-me4tbuxphos-72-t4-boh3h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2620.81933223; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-82-ts-t2-t3-4mps/3w-tbuxphos-82-ts-t2-t3-4mps-opt 3w-tbuxphos-82-ts-t2-t3-4mps-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2387.55478260; Eh |
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