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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-05-c2/3t-tbujohnphos-05-c2-orcasp 3t-tbujohnphos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1956.07770545; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-09-c3/3z-adjohnphos-09-c3-orcasp 3z-adjohnphos-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2243.46526474; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee17-et2-h2o/3t-tbujohnphos-6omee17-et2-h2o-opt 3t_tbujohnphos_6omee17_et2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2382.98865854; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-47-oacu-ref/3t-tbujohnphos-47-oacu-ref-opt 3t-tbujohnphos-47-oacu-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3404.23157685; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-06-c2-h2o/3a-pph3-06-c2-h2o-opt 3a-pph3-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1951.27603250; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-13-t1/3y-me4tbuxphos-13-t1-opt 3y-me4tbuxphos-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2468.19061804; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-18-t3-boh3/3a-pph3-18-t3-boh3-opt 3a-pph3-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1951.25048185; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-13-t1/9e-pcbu3-13-t1-opt 9e-pcbu3-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1650.21597330; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-03-c1/3r-xphos-03-c1-opt 3r-xphos-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2465.83322093; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-25-ts-t5-t6/3m-cyjohnphos-25-ts-t5-t6-orcasp 3m-cyjohnphos-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2186.64965922; Eh |
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