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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee19-et3-bpinoh/3t-tbujohnphos-6omee19-et3-bpinoh-opt 3t_tbujohnphos_6omee19_et3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2383.00082472; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn14-ts-t1-t2/3m-cyjohnphos-6cn14-ts-t1-t2-opt 3m_cyjohnphos_6cn14_ts_t1_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2204.80542880; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-14-ts-t1-t2/3m-cyjohnphos-14-ts-t1-t2-opt 3m-cyjohnphos-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2112.72796197; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-51-tl-ref/3h-ptbu3-51-tl-ref-opt 3h-ptbu3-51-tl-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1906.65045305; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-15-t2/9c-etjohnphos-15-t2-opt 9c-etjohnphos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1801.26938276; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-03-c1/9h-pme3-03-c1-opt 9h-pme3-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1300.80010328; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-29-ts-xa-t3/3y-me4tbuxphos-29-ts-xa-t3-orcasp 3y-me4tbuxphos-29-ts-xa-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2289.63080253; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-21-t4/9c-etjohnphos-21-t4-orcasp 9c-etjohnphos-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1623.70583481; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-42-p1/3m-cyjohnphos-42-p1-orcasp 3m-cyjohnphos-42-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3129.79408039; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-41-p1-boh3/3t-tbujohnphos-41-p1-boh3-opt 3t-tbujohnphos-41-p1-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3076.15971965; Eh |
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