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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-11-c4/9f-pcpr3-11-c4-orcasp 9f-pcpr3-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1355.27491965; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-11-c4/3b-potol3-11-c4-orcasp 3b-potol3-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1814.83299248; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-74-t5ob-rh/3x-tbubrettphos-74-t5ob-rh-opt 3x-tbubrettphos-74-t5ob-rh-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2539.92223017; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-72-t4-boh3h2o/3w-tbuxphos-72-t4-boh3h2o-opt 3w-tbuxphos-72-t4-boh3h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2463.92021023; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-06-c2-h2o/3j-iprjohnphos-06-c2-h2o-opt 3j-iprjohnphos-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1956.06980324; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-49-t-ref/3t-tbujohnphos-49-t-ref-opt 3t-tbujohnphos-49-t-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1397.27316083; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-34-ya/3m-cyjohnphos-34-ya-opt 3m-cyjohnphos-34-ya-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2112.74405876; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-05-c2/9h-pme3-05-c2-opt 9h-pme3-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1300.84300753; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-22-c5/3i-pad3-22-c5-opt 3i-pad3-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2425.71858643; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-12-ts-rxt-t1/3j-iprjohnphos-12-ts-rxt-t1-orcasp 3j-iprjohnphos-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1877.68873531; Eh |
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