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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-92-ts-hc2-hc3/3e-pcy3-92-ts-hc2-hc3-opt 3e-pcy3-92-ts-hc2-hc3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2194.57615492; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-10-ts-c3-c4/9h-pme3-10-ts-c3-c4-opt 9h-pme3-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1125.04223455; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-00-lpdoh2/9g-pet3-00-lpdoh2-opt 9g-pet3-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1715.28232567; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-23-ts-c5-c6/3x-tbubrettphos-23-ts-c5-c6-orcasp 3x-tbubrettphos-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2613.27637845; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-21-t4/9a-cbujohnphos-21-t4-orcasp 9a-cbujohnphos-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1777.98876106; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-09-c3/3q-ruphos-09-c3-orcasp 3q-ruphos-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2319.95799210; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome04-ts-c1-c2/3m-cyjohnphos-6ome04-ts-c1-c2-opt 3m_cyjohnphos_6ome04_ts_c1_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2227.04896725; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-20-ts-t3-t4/9b-cptjohnphos-20-ts-t3-t4-opt 9b-cptjohnphos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1858.49895510; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-02-ts-rxt-c1/3g-ptbu2cy-02-ts-rxt-c1-opt 3g-ptbu2cy-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1731.13579876; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-17-ts-t2-t3/3n-cymephos-17-ts-t2-t3-opt 3n-cymephos-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2228.27836975; Eh |
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