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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-00-lpdoh2/3f-pcy2tbu-00-lpdoh2-opt 3f-pcy2tbu-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2495.17723699; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-31-xb/3w-tbuxphos-31-xb-opt 3w-tbuxphos-31-xb-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2059.24763438; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-99-lig/3r-xphos-99-lig-opt 3r-xphos-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1625.60343647; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome16-t2-h2o/3m-cyjohnphos-6ome16-t2-h2o-orcasp 3m_cyjohnphos_6ome16_t2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2300.91942260; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-08-int3-boh3/unlig-pdoh2-08-int3-boh3-orcasp unlig-pdoh2-08-int3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1475.72391473; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-51-tl-ref/3t-tbujohnphos-51-tl-ref-orcasp 3t-tbujohnphos-51-tl-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2512.60400278; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome03-c1/3m-cyjohnphos-6ome03-c1-orcasp 3m_cyjohnphos_6ome03_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2224.62557867; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-99-lig/3c-pipr3-99-lig-orcasp 3c-pipr3-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -695.43676416; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-33-ts-int6c-re/unlig-pdoh2-33-ts-int6c-re-opt unlig-pdoh2-33-ts-int6c-re-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.09058334; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-06-c2-h2o/3x-tbubrettphos-06-c2-h2o-opt 3x-tbubrettphos-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2616.23703396; Eh |
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