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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9g-pet3/9g-pet3-44-ts-t3-p1/9g-pet3-44-ts-t3-p1-opt 9g-pet3-44-ts-t3-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1821.03732162; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-14-ts-t1-t2/9g-pet3-14-ts-t1-t2-opt 9g-pet3-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1418.47729471; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-00-lpdoh2/3z-adjohnphos-00-lpdoh2-opt 3z-adjohnphos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3721.99316067; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn21-t4/3m-cyjohnphos-6cn21-t4-opt 3m_cyjohnphos_6cn21_t4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2029.08965737; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-18-t3-boh3/3p-sphos-18-t3-boh3-opt 3p-sphos-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2417.70554023; Eh | |||
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-24-t5/3s-brettphos-24-t5-opt 3s-brettphos-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2770.78409579; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-12-ts-rxt-t1/3b-potol3-12-ts-rxt-t1-orcasp 3b-potol3-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1990.49049645; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome18-t3-boh3/3h-ptbu3-6ome18-t3-boh3-orcasp 3h_ptbu3_6ome18_t3_boh3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1842.57539107; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-24-t5/3c-pipr3-24-t5-orcasp 3c-pipr3-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1610.82850794; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-24-t5/3aa-adbrettphos-24-t5-opt 3aa-adbrettphos-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3079.87288543; Eh |
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