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Collection hits:
| Collection Name |
|---|
| Pd-catalysed_Protodeboronation_ChemRxiv_v1 |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Aug-2024 | /9b-cptjohnphos/9b-cptjohnphos-43-t3-lig 9b-cptjohnphos-43-t3-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3052.58029855; Eh | |||
 | 6-Aug-2024 | /2e-pipr3/2e-pipr3-12-ts-rxt-t1 2e-pipr3-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1536.17600931; Eh | |||
 | 7-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-11-c4 3p-me4tbuxphos-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2292.42293723; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-04-ts-int1-int2 unlig-pdoh2-04-ts-int1-int2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.40433438; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-04-ts-c1-c2 3d-cyjohnphos-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2110.39649966; Eh | |||
 | 6-Aug-2024 | /3r-adbrettphos/3r-adbrettphos-22-c5 3r-adbrettphos-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3076.40260738; Eh | |||
 | 6-Aug-2024 | /2d-potol3/2d-potol3-03-c1 2d-potol3-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1990.48417605; Eh | |||
 | 7-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-29-ts-xa-t3 3p-me4tbuxphos-29-ts-xa-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2292.43798777; Eh | |||
 | 7-Aug-2024 | /3r-adbrettphos/3r-adbrettphos-04-ts-c1-c2 3r-adbrettphos-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3003.54810369; Eh |
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