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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /3e-cymephos/3e-cymephos-01-rxt 3e-cymephos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2151.98676215; Eh | |||
 | 6-Aug-2024 | /2h-pcy2tbu/2h-pcy2tbu-84-lig 2h-pcy2tbu-84-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -968.200443249; Eh | |||
 | 6-Aug-2024 | /base-catalysis/base-catalysis-02-ts-naphboh3-ts1 base-catalysis-02-ts-naphboh3-ts1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -712.863476609; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-16-t2-h2o 3k-tbujohnphos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2034.49330713; Eh | |||
 | 6-Aug-2024 | /3a-iprjohnphos/3a-iprjohnphos-16-t2-h2o 3a-iprjohnphos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1956.04383815; Eh | |||
 | 7-Aug-2024 | /2f-pcpt3/2f-pcpt3-45-p1-h2o 2f-pcpt3-45-p1-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2520.09427456; Eh | |||
 | 6-Aug-2024 | /9d-mejohnphos/9d-mejohnphos-00-lpdoh2 9d-mejohnphos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2323.88074292; Eh | |||
 | 6-Aug-2024 | /3c-phdavephos/3c-phdavephos-11-c4 3c-phdavephos-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2063.51513073; Eh | |||
 | 6-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-06-c2-h2o 3n-tbuxphos-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2384.90951528; Eh | |||
 | 6-Aug-2024 | /9b-cptjohnphos/9b-cptjohnphos-01-rxt 9b-cptjohnphos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2032.05573012; Eh |
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