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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-07-ts-c2-c3/3y-me4tbuxphos-07-ts-c2-c3-opt 3y-me4tbuxphos-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2544.51273806; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-16-t2-h2o/3j-iprjohnphos-16-t2-h2o-opt 3j-iprjohnphos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1956.04383815; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-20-ts-t3-t4/3b-potol3-20-ts-t3-t4-opt 3b-potol3-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1816.86953900; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne14-et1/3t-tbujohnphos-6cne14-et1-orcasp 3t_tbujohnphos_6cne14_et1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2281.90093224; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-57-koh-ref/3e-pcy3-57-koh-ref-orcasp 3e-pcy3-57-koh-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1998.63762128; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-09-c3/3u-tbumephos-09-c3-orcasp 3u-tbumephos-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1819.56851736; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-11-c4/3n-cymephos-11-c4-orcasp 3n-cymephos-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1973.92273994; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-04-ts-c1-c2/3y-me4tbuxphos-04-ts-c1-c2-opt 3y-me4tbuxphos-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2468.15855294; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-10-ts-c3-c4/3a-pph3-10-ts-c3-c4-opt 3a-pph3-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1699.16816928; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome19-t3/3m-cyjohnphos-6ome19-t3-opt 3m_cyjohnphos_6ome19_t3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2051.32053989; Eh |
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