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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-86-c2-naphboh2/3h-ptbu3-86-c2-naphboh2-orcasp 3h-ptbu3-86-c2-naphboh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2212.41540067; Eh | |||
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-16-t2-h2o/3s-brettphos-16-t2-h2o-orcasp 3s-brettphos-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2767.72235970; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-39-t2-lig/9e-pcbu3-39-t2-lig-orcasp 9e-pcbu3-39-t2-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2457.81775136; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-37-yb/3w-tbuxphos-37-yb-orcasp 3w-tbuxphos-37-yb-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2384.88770194; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-21-t4/3h-ptbu3-21-t4-orcasp 3h-ptbu3-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1476.41717723; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-60-ts-t2-t3ob/3y-me4tbuxphos-60-ts-t2-t3ob-opt 3y-me4tbuxphos-60-ts-t2-t3ob-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2620.79883423; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-10-ts-c3-c4/3aa-adbrettphos-10-ts-c3-c4-opt 3aa-adbrettphos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2827.79987430; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn10-ts-c3-c4/3e-pcy3-6cn10-ts-c3-c4-opt 3e_pcy3_6cn10_ts_c3_c4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1802.04368812; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome19-t3/3t-tbujohnphos-6ome19-t3-opt 3t_tbujohnphos_6ome19_t3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1896.75288149; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn19-t3/3t-tbujohnphos-6cn19-t3-opt 3t_tbujohnphos_6cn19_t3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.51811500; Eh |
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