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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-99-lig/9a-cbujohnphos-99-lig-orcasp 9a-cbujohnphos-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1114.50155728; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-22-c5/3q-ruphos-22-c5-orcasp 3q-ruphos-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2571.88933751; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn20-ts-t3-t4/3m-cyjohnphos-6cn20-ts-t3-t4-opt 3m_cyjohnphos_6cn20_ts_t3_t4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2029.05694471; 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 | /3aa-adbrettphos/3aa-adbrettphos-01-rxt/3aa-adbrettphos-01-rxt-opt 3aa-adbrettphos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3003.58689909; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-22-c5/3u-tbumephos-22-c5-opt 3u-tbumephos-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2073.73711426; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-13-t1/3p-sphos-13-t1-opt 3p-sphos-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2341.38836724; Eh | |||
 | 26-Jan-2025 | /base-catalysis/base-catalysis-11-naphbpinoh-h2o/base-catalysis-11-naphbpinoh-h2o-orcasp base-catalysis-11-naphbpinoh-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -946.18830788; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-20-ts-t3-t4/3k-phjohnphos-20-ts-t3-t4-orcasp 3k-phjohnphos-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1927.61500024; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-12-ts-rxt-t1/3n-cymephos-12-ts-rxt-t1-orcasp 3n-cymephos-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2149.58184305; Eh |
Results 3931-3940 of 5927 (Search time: 0.002 seconds).