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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9h-pme3/9h-pme3-00-lpdoh2/9h-pme3-00-lpdoh2-orcasp 9h-pme3-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1478.45611697; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-01-rxt/9h-pme3-01-rxt-orcasp 9h-pme3-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1299.53859877; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-99-lig/9g-pet3-99-lig-orcasp 9g-pet3-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -577.91290244; Eh | |||
 | 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-pet3-41-p1-boh3/9g-pet3-41-p1-boh3-opt 9g-pet3-41-p1-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1996.85714981; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-43-t3-lig/9g-pet3-43-t3-lig-opt 9g-pet3-43-t3-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1821.04903613; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-42-p1/9g-pet3-42-p1-opt 9g-pet3-42-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1744.78742953; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-44-ts-t3-p1/9g-pet3-44-ts-t3-p1-orcasp 9g-pet3-44-ts-t3-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point; Single point | - | def2-QZVPP; def2-QZVPP/C | -1819.29437793; -1819.29439168; Eh; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-40-ts-t2-p1/9g-pet3-40-ts-t2-p1-orcasp 9g-pet3-40-ts-t2-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1994.96567313; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-41-p1-boh3/9g-pet3-41-p1-boh3-orcasp 9g-pet3-41-p1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1995.02828011; Eh |
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