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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-pcy3-50-cl-ref/3e-pcy3-50-cl-ref-opt 3e-pcy3-50-cl-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2370.38042629; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-03-c1/3f-pcy2tbu-03-c1-opt 3f-pcy2tbu-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1808.43125787; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-83-ts-t2-t3-6mps/3x-tbubrettphos-83-ts-t2-t3-6mps-orcasp 3x-tbubrettphos-83-ts-t2-t3-6mps-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-TZVPP/C | -2689.52825539; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-19-t3/3o-davephos-19-t3-opt 3o-davephos-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2070.71615001; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-60-ts-t2-t3ob/3y-me4tbuxphos-60-ts-t2-t3ob-orcasp 3y-me4tbuxphos-60-ts-t2-t3ob-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2617.78904237; Eh | |||
 | 26-Jan-2025 | /3l-phdavephos/3l-phdavephos-11-c4/3l-phdavephos-11-c4-orcasp 3l-phdavephos-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2061.16455571; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-20-ts-int7c-int8c/unlig-pdoh2-20-ts-int7c-int8c-opt unlig-pdoh2-20-ts-int7c-int8c-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.31140961; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee01-ecrxt/3t-tbujohnphos-6omee01-ecrxt-opt 3t_tbujohnphos_6omee01_ecrxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2306.66954746; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-14-ts-t1-t2/3u-tbumephos-14-ts-t1-t2-opt 3u-tbumephos-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1997.39458749; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-44-ts-t3-p1/3a-pph3-44-ts-t3-p1-opt 3a-pph3-44-ts-t3-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2733.91594380; Eh |
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