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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn16-t2-h2o/3e-pcy3-6cn16-t2-h2o-orcasp 3e_pcy3_6cn16_t2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2051.93021731; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-45-p1-h2o/9g-pet3-45-p1-h2o-orcasp 9g-pet3-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1819.35160329; Eh | |||
 | 8-Nov-2025 | /3m-cyjohnphos/3m-cyjohnphos-12-ts-rxt-t1/3m-cyjohnphos-12-ts-rxt-t1-opt 3m_cyjohnphos_12_ts_rxt_t1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2112.72946083; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-02-ts-rxt-c1/3z-adjohnphos-02-ts-rxt-c1-opt 3z-adjohnphos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2421.82803000; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-18-t3-boh3/3x-tbubrettphos-18-t3-boh3-opt 3x-tbubrettphos-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2616.20070196; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-20-ts-t3-t4/9h-pme3-20-ts-t3-t4-opt 9h-pme3-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1125.03466638; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-07-ts-c2-c3/3i-pad3-07-ts-c2-c3-opt 3i-pad3-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2425.71664807; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn20-ts-t3-t4/3t-tbujohnphos-6cn20-ts-t3-t4-orcasp 3t_tbujohnphos_6cn20_ts_t3_t4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.35029537; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn17-ts-t2-t3/3h-ptbu3-6cn17-ts-t2-t3-orcasp 3h_ptbu3_6cn17_ts_t2_t3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1820.32727997; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-45-p1-h2o/3a-pph3-45-p1-h2o-orcasp 3a-pph3-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2731.18666160; Eh |
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