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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-03-c1/3j-iprjohnphos-03-c1-opt 3j-iprjohnphos-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1879.72125550; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-24-t5/3z-adjohnphos-24-t5-opt 3z-adjohnphos-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.15209186; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-21-t4/9c-etjohnphos-21-t4-opt 9c-etjohnphos-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1625.52087696; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-61-t3ob-2h2o/3w-tbuxphos-61-t3ob-2h2o-orcasp 3w-tbuxphos-61-t3ob-2h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2461.15737996; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-62-t3ob-h2o/3w-tbuxphos-62-t3ob-h2o-orcasp 3w-tbuxphos-62-t3ob-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2384.90800509; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-07-ts-c2-c3/9e-pcbu3-07-ts-c2-c3-orcasp 9e-pcbu3-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1724.77366788; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-99-lig/3h-ptbu3-99-lig-orcasp 3h-ptbu3-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -812.94036006; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-17-ts-t2-t3/3t-tbujohnphos-17-ts-t2-t3-opt 3t-tbujohnphos-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2034.47009599; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-08-c3-boh3/9a-cbujohnphos-08-c3-boh3-opt 9a-cbujohnphos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2032.09352549; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-02-ts-rxt-c1/3r-xphos-02-ts-rxt-c1-opt 3r-xphos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2465.82129843; Eh |
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