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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn08-c3-boh3/3m-cyjohnphos-6cn08-c3-boh3-orcasp 3m_cyjohnphos_6cn08_c3_boh3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2278.73525205; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-10-ts-c3-c4/3f-pcy2tbu-10-ts-c3-c4-orcasp 3f-pcy2tbu-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1630.76817326; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-06-c2-h2o/3f-pcy2tbu-06-c2-h2o-orcasp 3f-pcy2tbu-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1882.76612100; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-00-lpdoh2/3m-cyjohnphos-00-lpdoh2-orcasp 3m-cyjohnphos-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3100.23085251; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn09-c3/3e-pcy3-6cn09-c3-orcasp 3e_pcy3_6cn09_c3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1800.01756694; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-23-ts-c5-c6/3u-tbumephos-23-ts-c5-c6-opt 3u-tbumephos-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2073.69590888; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-92-ts-hc2-hc3/3h-ptbu3-92-ts-hc2-hc3-opt 3h-ptbu3-92-ts-hc2-hc3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.71345303; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-23-ts-c5-c6/3c-pipr3-23-ts-c5-c6-opt 3c-pipr3-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1612.48772204; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-20-ts-t3-t4/3r-xphos-20-ts-t3-t4-opt 3r-xphos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2290.08854677; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-13-t1/3aa-adbrettphos-13-t1-opt 3aa-adbrettphos-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3003.58054759; Eh |
Results 2761-2770 of 5927 (Search time: 0.004 seconds).