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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-20-ts-t3-t4/9f-pcpr3-20-ts-t3-t4-orcasp 9f-pcpr3-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1355.25186747; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-05-c2/9a-cbujohnphos-05-c2-orcasp 9a-cbujohnphos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1953.68559724; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-42-p1/9d-mejohnphos-42-p1-orcasp 9d-mejohnphos-42-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2350.99705995; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-21-t4/3a-pph3-21-t4-orcasp 3a-pph3-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1697.32382042; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-06-c2-h2o/3y-me4tbuxphos-06-c2-h2o-opt 3y-me4tbuxphos-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2544.53055863; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-02-ts-rxt-c1/9c-etjohnphos-02-ts-rxt-c1-opt 9c-etjohnphos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1801.23306208; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-34-ya/3w-tbuxphos-34-ya-opt 3w-tbuxphos-34-ya-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2311.27972795; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-45-p1-h2o/3t-tbujohnphos-45-p1-h2o-orcasp 3t-tbujohnphos-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2897.26198304; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-12-ts-rxt-t1/3c-pipr3-12-ts-rxt-t1-orcasp 3c-pipr3-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1534.56298737; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-45-p1-h2o/9f-pcpr3-45-p1-h2o-orcasp 9f-pcpr3-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2047.11384148; Eh |
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