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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-00-lpdoh2/9e-pcbu3-00-lpdoh2-orcasp 9e-pcbu3-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2176.33805208; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-01-rxt/9e-pcbu3-01-rxt-orcasp 9e-pcbu3-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1648.48074778; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-99-lig/9d-mejohnphos-99-lig-orcasp 9d-mejohnphos-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -881.87208225; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-44-ts-t3-p1/9d-mejohnphos-44-ts-t3-p1-opt 9d-mejohnphos-44-ts-t3-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2429.63491469; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-41-p1-boh3/9d-mejohnphos-41-p1-boh3-opt 9d-mejohnphos-41-p1-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2605.45733888; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-43-t3-lig/9d-mejohnphos-43-t3-lig-opt 9d-mejohnphos-43-t3-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2429.64673268; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-42-p1/9d-mejohnphos-42-p1-opt 9d-mejohnphos-42-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2353.38317093; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-44-ts-t3-p1/9d-mejohnphos-44-ts-t3-p1-orcasp 9d-mejohnphos-44-ts-t3-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2427.20462985; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-40-ts-t2-p1/9d-mejohnphos-40-ts-t2-p1-orcasp 9d-mejohnphos-40-ts-t2-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2602.86644348; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-41-p1-boh3/9d-mejohnphos-41-p1-boh3-orcasp 9d-mejohnphos-41-p1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2602.93832223; Eh |
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