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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3a-pph3/3a-pph3-17-ts-t2-t3/3a-pph3-17-ts-t2-t3-opt 3a-pph3-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1951.22238305; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-01-rxt/3v-tbudavephos-01-rxt-opt 3v-tbudavephos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2091.88543143; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-pdboh32/base-reactants-pdboh32-opt base-reactants-pdboh32-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -631.968865676; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome19-t3/3e-pcy3-6ome19-t3-opt 3e_pcy3_6ome19_t3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1824.29327411; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-17-ts-t2-t3/3p-sphos-17-ts-t2-t3-orcasp 3p-sphos-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2415.12449371; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-15-t2/9e-pcbu3-15-t2-orcasp 9e-pcbu3-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1648.48748654; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-19-t3/9h-pme3-19-t3-orcasp 9h-pme3-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1123.87184184; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-56-oh-ref/3t-tbujohnphos-56-oh-ref-opt 3t-tbujohnphos-56-oh-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1473.02803896; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-14-ts-t1-t2/9h-pme3-14-ts-t1-t2-opt 9h-pme3-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1300.78105277; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-03-int1/unlig-pdoh2-03-int1-opt unlig-pdoh2-03-int1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.05057609; Eh |
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