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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Aug-2024 | /3a-iprjohnphos/3a-iprjohnphos-43-t3-lig 3a-iprjohnphos-43-t3-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2743.49284087; Eh | |||
 | 7-Aug-2024 | /3g-sphos/3g-sphos-00-lpdoh2 3g-sphos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3561.06561494; Eh | |||
 | 7-Aug-2024 | /3e-cymephos/3e-cymephos-24-t5 3e-cymephos-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2228.28479009; Eh | |||
 | 6-Aug-2024 | /base-catalysis/base-catalysis-01-naphboh3-h2o base-catalysis-01-naphboh3-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -712.31597070; Eh | |||
 | 6-Aug-2024 | /9g-pet3/9g-pet3-07-ts-c2-c3 9g-pet3-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1493.35985611; Eh | |||
 | 6-Aug-2024 | /3f-davephos/3f-davephos-01-rxt 3f-davephos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2243.95698551; Eh | |||
 | 6-Aug-2024 | /3e-cymephos/3e-cymephos-01-rxt 3e-cymephos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2149.60415462; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-19-t3 3k-tbujohnphos-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1780.38427189; Eh | |||
 | 6-Aug-2024 | /9b-cptjohnphos/9b-cptjohnphos-07-ts-c2-c3 9b-cptjohnphos-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2110.60438833; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-15-t2 3k-tbujohnphos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1958.18817334; Eh |
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