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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-pcy3-6ome20-ts-t3-t4/3e-pcy3-6ome20-ts-t3-t4-opt 3e_pcy3_6ome20_ts_t3_t4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1824.27384082; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-39-t2-lig/9g-pet3-39-t2-lig-opt 9g-pet3-39-t2-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1996.80003054; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-34-ya/3aa-adbrettphos-34-ya-opt 3aa-adbrettphos-34-ya-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3003.58967422; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-99-lig/3j-iprjohnphos-99-lig-opt 3j-iprjohnphos-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1039.48161714; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-09-c3/3e-pcy3-09-c3-opt 3e-pcy3-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1710.01049046; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-43-t3-lig/9d-mejohnphos-43-t3-lig-orcasp 9d-mejohnphos-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2427.22694223; 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 | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn09-c3/3m-cyjohnphos-6cn09-c3-orcasp 3m_cyjohnphos_6cn09_c3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2026.78868419; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-02-ts-rxt-c1/3u-tbumephos-02-ts-rxt-c1-opt 3u-tbumephos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1997.38716302; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn20-ts-t3-t4/3h-ptbu3-6cn20-ts-t3-t4-opt 3h_ptbu3_6cn20_ts_t3_t4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1570.17776987; Eh |
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