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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-10-ts-c3-c4/9e-pcbu3-10-ts-c3-c4-opt 9e-pcbu3-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1474.45916799; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-21-int8c/unlig-pdoh2-21-int8c-opt unlig-pdoh2-21-int8c-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.32595244; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome11-c4/3m-cyjohnphos-6ome11-c4-opt 3m_cyjohnphos_6ome11_c4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2051.32722840; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-21-t4/9h-pme3-21-t4-opt 9h-pme3-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1125.06563243; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-39-t2-lig/9c-etjohnphos-39-t2-lig-orcasp 9c-etjohnphos-39-t2-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2759.58232041; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-00-lpdoh2/3o-davephos-00-lpdoh2-orcasp 3o-davephos-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3367.29210627; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-19-t3/3p-sphos-19-t3-orcasp 3p-sphos-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2163.21835239; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-51-tl-ref/3t-tbujohnphos-51-tl-ref-opt 3t-tbujohnphos-51-tl-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2515.25038053; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-17-ts-t2-t3/9h-pme3-17-ts-t2-t3-opt 9h-pme3-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1377.09297175; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn15-t2/3m-cyjohnphos-6cn15-t2-opt 3m_cyjohnphos_6cn15_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2204.83736078; Eh |
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