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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /2e-pipr3/2e-pipr3-44-ts-t3-p1 2e-pipr3-44-ts-t3-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2054.32671504; Eh | |||
 | 6-Aug-2024 | /3c-phdavephos/3c-phdavephos-16-t2-h2o 3c-phdavephos-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2313.11733763; Eh | |||
 | 6-Aug-2024 | /2h-pcy2tbu/2h-pcy2tbu-18-t3-boh3 2h-pcy2tbu-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1882.73246387; Eh | |||
 | 6-Aug-2024 | /2f-pcpt3/2f-pcpt3-15-t2 2f-pcpt3-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.10995728; Eh | |||
 | 7-Aug-2024 | /3o-tbubrettphos/3o-tbubrettphos-29-ts-xa-t3 3o-tbubrettphos-29-ts-xa-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2364.14685661; Eh | |||
 | 7-Aug-2024 | /3o-tbubrettphos/3o-tbubrettphos-16-t2-h2o 3o-tbubrettphos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2616.20617264; Eh | |||
 | 7-Aug-2024 | /3j-brettphos/3j-brettphos-23-ts-c5-c6 3j-brettphos-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2770.76844349; Eh | |||
 | 6-Aug-2024 | /3b-phjohnphos/3b-phjohnphos-10-ts-c3-c4 3b-phjohnphos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1929.78812591; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-84-lig 3d-cyjohnphos-84-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1272.50223117; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-16-t2-h2o 9e-pcbu3-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1724.74686491; Eh |
Results 1461-1470 of 5215 (Search time: 0.002 seconds).