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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-53-ts-ref/3h-ptbu3-53-ts-ref-opt 3h-ptbu3-53-ts-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1400.06822888; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-07-ts-c2-c3/3e-pcy3-07-ts-c2-c3-opt 3e-pcy3-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.06391639; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne05-ec2/3e-pcy3-6cne05-ec2-opt 3e_pcy3_6cne05_ec2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2212.04049625; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-21-t4/3y-me4tbuxphos-21-t4-opt 3y-me4tbuxphos-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2292.45539841; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-17-ts-t2-t3/9g-pet3-17-ts-t2-t3-orcasp 9g-pet3-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1493.30011416; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-62-t3ob-h2o/3x-tbubrettphos-62-t3ob-h2o-opt 3x-tbubrettphos-62-t3ob-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2616.23482750; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-08-c3-boh3/3z-adjohnphos-08-c3-boh3-opt 3z-adjohnphos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.20067535; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-00-lpdoh2/3j-iprjohnphos-00-lpdoh2-opt 3j-iprjohnphos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2637.73479658; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-16-t2-h2o/3e-pcy3-16-t2-h2o-opt 3e-pcy3-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.04019263; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-17-ts-t2-t3/3q-ruphos-17-ts-t2-t3-opt 3q-ruphos-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2574.62473314; Eh |
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