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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /3l-tbumephos/3l-tbumephos-07-ts-c2-c3 3l-tbumephos-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2071.50126189; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-01-rxt 3k-tbujohnphos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1956.04335911; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-84-lig 3k-tbujohnphos-84-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1116.91377390; Eh | |||
 | 6-Aug-2024 | /9h-pme3/9h-pme3-42-p1 9h-pme3-42-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1508.04222380; Eh | |||
 | 6-Aug-2024 | /base-catalysis/base-catalysis-01-naphboh3-h2o base-catalysis-01-naphboh3-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -712.902315447; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-02-ts-rxt-c1 3k-tbujohnphos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1958.14934845; Eh | |||
 | 7-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-41-p1-boh3 3d-cyjohnphos-41-p1-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3385.33334348; Eh | |||
 | 7-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-01-rxt 3p-me4tbuxphos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2468.19100753; Eh | |||
 | 6-Aug-2024 | /2e-pipr3/2e-pipr3-18-t3-boh3 2e-pipr3-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1612.50859635; Eh | |||
 | 7-Aug-2024 | /3o-tbubrettphos/3o-tbubrettphos-15-t2 3o-tbubrettphos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2539.91607527; Eh |
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