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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-15-t2/3j-iprjohnphos-15-t2-opt 3j-iprjohnphos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1879.73524852; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-32-ts-xb-t3/3y-me4tbuxphos-32-ts-xb-t3-orcasp 3y-me4tbuxphos-32-ts-xb-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2289.62433315; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome16-t2-h2o/3h-ptbu3-6ome16-t2-h2o-orcasp 3h_ptbu3_6ome16_t2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1842.56864397; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-00-lpdoh2/9e-pcbu3-00-lpdoh2-orcasp 9e-pcbu3-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2176.33805208; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-19-t3/3x-tbubrettphos-19-t3-orcasp 3x-tbubrettphos-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2361.40942378; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-05-c2/3m-cyjohnphos-05-c2-orcasp 3m-cyjohnphos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2110.46378407; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-09-c3/3t-tbujohnphos-09-c3-orcasp 3t-tbujohnphos-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1780.39293241; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-08-int3-boh3/unlig-pdoh2-08-int3-boh3-opt unlig-pdoh2-08-int3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.39256246; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-04-ts-c1-c2/3m-cyjohnphos-04-ts-c1-c2-opt 3m-cyjohnphos-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2112.73280275; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-16-t2-h2o/3n-cymephos-16-t2-h2o-opt 3n-cymephos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2228.29895739; Eh |
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