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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-14-ts-t1-t2/3x-tbubrettphos-14-ts-t1-t2-opt 3x-tbubrettphos-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2539.88807043; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne03-ec1/3m-cyjohnphos-6cne03-ec1-opt 3m_cyjohnphos_6cne03_ec1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2439.01588834; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-99-lig/3a-pph3-99-lig-opt 3a-pph3-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1034.69402017; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne02-ts-ecrxt-ec1/3t-tbujohnphos-6cne02-ts-ecrxt-ec1-orcasp 3t_tbujohnphos_6cne02_ts_ecrxt_ec1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2281.88153080; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-72-t4-boh3h2o/3y-me4tbuxphos-72-t4-boh3h2o-orcasp 3y-me4tbuxphos-72-t4-boh3h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2617.84406655; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-17-ts-t2-t3/3b-potol3-17-ts-t2-t3-orcasp 3b-potol3-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2066.75584240; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-43-t3-lig/9g-pet3-43-t3-lig-orcasp 9g-pet3-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1819.31382666; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn11-c4/3h-ptbu3-6cn11-c4-orcasp 3h_ptbu3_6cn11_c4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1568.40125863; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-20-ts-t3-t4/3j-iprjohnphos-20-ts-t3-t4-opt 3j-iprjohnphos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1703.95847434; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-08-c3-boh3/3b-potol3-08-c3-boh3-opt 3b-potol3-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2068.98794628; Eh |
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