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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome10-ts-c3-c4/3t-tbujohnphos-6ome10-ts-c3-c4-opt 3t_tbujohnphos_6ome10_ts_c3_c4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1896.72570663; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-14-ts-t1-t2/3y-me4tbuxphos-14-ts-t1-t2-opt 3y-me4tbuxphos-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2468.17534756; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne08-ec3-bpinoh/3h-ptbu3-6cne08-ec3-bpinoh-opt 3h_ptbu3_6cne08_ec3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2056.48090732; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-44-ts-t3-p1/9b-cptjohnphos-44-ts-t3-p1-opt 9b-cptjohnphos-44-ts-t3-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3052.56121798; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-40-ts-t2-p1/9g-pet3-40-ts-t2-p1-orcasp 9g-pet3-40-ts-t2-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1994.96567313; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-25-ts-t5-t6/3w-tbuxphos-25-ts-t5-t6-orcasp 3w-tbuxphos-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2384.85158588; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-26-t6/3y-me4tbuxphos-26-t6-orcasp 3y-me4tbuxphos-26-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2541.56214551; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-50-cl-ref/3e-pcy3-50-cl-ref-orcasp 3e-pcy3-50-cl-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2367.84965049; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-13-t1/3u-tbumephos-13-t1-orcasp 3u-tbumephos-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1995.20632612; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne19-et3-bpinoh/3h-ptbu3-6cne19-et3-bpinoh-opt 3h_ptbu3_6cne19_et3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2056.45867241; Eh |
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