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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-64-t3ob-1h2o 3n-tbuxphos-64-t3ob-1h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2000.24222346; Eh | |||
 | 6-Aug-2024 | /2f-pcpt3/2f-pcpt3-40-ts-t2-p1 2f-pcpt3-40-ts-t2-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2693.03248437; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-14-ts-t1-t2 9e-pcbu3-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1648.45626769; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-07-ts-c2-c3 9e-pcbu3-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1724.77366788; Eh | |||
 | 6-Aug-2024 | /9g-pet3/9g-pet3-11-c4 9g-pet3-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1241.39191441; Eh | |||
 | 7-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-02-ts-rxt-c1 3p-me4tbuxphos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2468.15188219; Eh | |||
 | 6-Aug-2024 | /3b-phjohnphos/3b-phjohnphos-14-ts-t1-t2 3b-phjohnphos-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2105.53013726; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-14-ts-t1-t2 3d-cyjohnphos-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2112.72796197; Eh | |||
 | 7-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-24-t5 3p-me4tbuxphos-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2544.49183979; Eh | |||
 | 6-Aug-2024 | /3l-tbumephos/3l-tbumephos-01-rxt 3l-tbumephos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1997.41494976; Eh |
Results 1441-1450 of 5215 (Search time: 0.005 seconds).