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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-19-t3 2j-ptbu3-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1476.41621930; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-03-c1 2g-pcy3-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1883.63589189; Eh | |||
 | 7-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-27-ts-t2-xa 3n-tbuxphos-27-ts-t2-xa-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2311.27092809; Eh | |||
 | 6-Aug-2024 | /2h-pcy2tbu/2h-pcy2tbu-14-ts-t1-t2 2h-pcy2tbu-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1808.42427892; Eh | |||
 | 6-Aug-2024 | /9d-mejohnphos/9d-mejohnphos-15-t2 9d-mejohnphos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1722.80250105; Eh | |||
 | 6-Aug-2024 | /3b-phjohnphos/3b-phjohnphos-25-ts-t5-t6 3b-phjohnphos-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2179.53761159; Eh | |||
 | 6-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-16-t2-h2o 3n-tbuxphos-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2384.89055770; Eh | |||
 | 6-Aug-2024 | /9h-pme3/9h-pme3-04-ts-c1-c2 9h-pme3-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1299.51211127; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-49-t-ref 2g-pcy3-49-t-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1323.31412525; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-21-t4 3k-tbujohnphos-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1780.38137841; Eh |
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