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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3o-davephos/3o-davephos-02-ts-rxt-c1/3o-davephos-02-ts-rxt-c1-opt 3o-davephos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2246.43094667; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-52-cs-ref/3h-ptbu3-52-cs-ref-opt 3h-ptbu3-52-cs-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1400.05604952; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-19-t3/3d-pcpt3-19-t3-opt 3d-pcpt3-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1592.25558912; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-09-c3/3c-pipr3-09-c3-opt 3c-pipr3-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1360.47551454; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-31-int8t/unlig-pdoh2-31-int8t-orcasp unlig-pdoh2-31-int8t-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1223.80736800; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-24-t5/3k-phjohnphos-24-t5-orcasp 3k-phjohnphos-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2179.55743273; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-27-ts-t2-xa/3y-me4tbuxphos-27-ts-t2-xa-opt 3y-me4tbuxphos-27-ts-t2-xa-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2468.18316552; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-23-ts-c5-c6/3k-phjohnphos-23-ts-c5-c6-opt 3k-phjohnphos-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2181.83834468; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-43-t3-lig/3m-cyjohnphos-43-t3-lig-opt 3m-cyjohnphos-43-t3-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3209.53962899; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee12-etrxt/3e-pcy3-6omee12-etrxt-opt 3e_pcy3_6omee12_etrxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2234.23508044; Eh |
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