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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee01-ecrxt/3h-ptbu3-6omee01-ecrxt-orcasp 3h_ptbu3_6omee01_ecrxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2000.16071730; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-01-rxt/3w-tbuxphos-01-rxt-orcasp 3w-tbuxphos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2308.62998304; Eh | |||
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-14-ts-t1-t2/3s-brettphos-14-ts-t1-t2-opt 3s-brettphos-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2694.46833363; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn08-c3-boh3/3h-ptbu3-6cn08-c3-boh3-opt 3h_ptbu3_6cn08_c3_boh3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1822.28647284; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-10-ts-c3-c4/3f-pcy2tbu-10-ts-c3-c4-opt 3f-pcy2tbu-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1632.68444832; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-16-t2-h2o/3w-tbuxphos-16-t2-h2o-opt 3w-tbuxphos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2387.59091769; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-99-lig/3h-ptbu3-99-lig-opt 3h-ptbu3-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -813.629468256; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-84-t3-boh3h2o/3y-me4tbuxphos-84-t3-boh3h2o-orcasp 3y-me4tbuxphos-84-t3-boh3h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2617.82363469; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-14-ts-t1-t2/3x-tbubrettphos-14-ts-t1-t2-orcasp 3x-tbubrettphos-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2537.03728657; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-39-t2-lig/3e-pcy3-39-t2-lig-orcasp 3e-pcy3-39-t2-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2928.16874455; Eh |
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