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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-00-lpdoh2/9b-cptjohnphos-00-lpdoh2-orcasp 9b-cptjohnphos-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2943.49550732; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-18-t3-boh3/3b-potol3-18-t3-boh3-orcasp 3b-potol3-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2066.77384470; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne16-et2/3h-ptbu3-6cne16-et2-orcasp 3h_ptbu3_6cne16_et2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1977.95479355; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-99-lig/3x-tbubrettphos-99-lig-orcasp 3x-tbubrettphos-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1697.94931175; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome21-t4/3h-ptbu3-6ome21-t4-orcasp 3h_ptbu3_6ome21_t4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1590.64782058; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-13-t1/3j-iprjohnphos-13-t1-orcasp 3j-iprjohnphos-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1877.69993181; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-61-t3ob-2h2o/3y-me4tbuxphos-61-t3ob-2h2o-opt 3y-me4tbuxphos-61-t3ob-2h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2620.81859721; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-23-ts-c5-c6/3t-tbujohnphos-23-ts-c5-c6-opt 3t-tbujohnphos-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2034.46172833; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-46-ub-ref/3h-ptbu3-46-ub-ref-opt 3h-ptbu3-46-ub-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2186.01768979; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-88-hc1-boh3/3e-pcy3-88-hc1-boh3-opt 3e-pcy3-88-hc1-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2446.66816394; Eh |
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