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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-13-t1/9c-etjohnphos-13-t1-opt 9c-etjohnphos-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1801.25564688; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-01-rxt/9h-pme3-01-rxt-opt 9h-pme3-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1300.79826215; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-15-t2/3a-pph3-15-t2-opt 3a-pph3-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.93648084; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-12-ts-rxt-t1/3y-me4tbuxphos-12-ts-rxt-t1-orcasp 3y-me4tbuxphos-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2465.27459492; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-19-t3/3f-pcy2tbu-19-t3-orcasp 3f-pcy2tbu-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1630.80599055; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-12-ts-int2-int5c/unlig-pdoh2-12-ts-int2-int5c-opt unlig-pdoh2-12-ts-int2-int5c-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.06442798; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn17-ts-t2-t3/3m-cyjohnphos-6cn17-ts-t2-t3-opt 3m_cyjohnphos_6cn17_ts_t2_t3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2281.12133141; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-54-cw-ref/3m-cyjohnphos-54-cw-ref-opt 3m-cyjohnphos-54-cw-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1628.16088282; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-03-c1/3q-ruphos-03-c1-opt 3q-ruphos-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.32023035; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-23-ts-c5-c6/3y-me4tbuxphos-23-ts-c5-c6-orcasp 3y-me4tbuxphos-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2541.51129634; Eh |
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