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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-25-ts-t5-t6/3j-iprjohnphos-25-ts-t5-t6-orcasp 3j-iprjohnphos-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1953.93718525; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-84-t3-boh3h2o/3w-tbuxphos-84-t3-boh3h2o-orcasp 3w-tbuxphos-84-t3-boh3h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2461.16135837; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-14-ts-t1-t2/9h-pme3-14-ts-t1-t2-orcasp 9h-pme3-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1299.51102881; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-03-c1/3p-sphos-03-c1-orcasp 3p-sphos-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2338.85094698; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-24-t5/3p-sphos-24-t5-orcasp 3p-sphos-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2415.11979083; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome08-c3-boh3/3h-ptbu3-6ome08-c3-boh3-opt 3h_ptbu3_6ome08_c3_boh3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.52128815; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-17-ts-t2-t3/3f-pcy2tbu-17-ts-t2-t3-opt 3f-pcy2tbu-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1884.73521843; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-78-t6ob/3y-me4tbuxphos-78-t6ob-opt 3y-me4tbuxphos-78-t6ob-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2159.36329242; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-20-ts-t3-t4/3c-pipr3-20-ts-t3-t4-opt 3c-pipr3-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1360.42578252; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-26-t6/3y-me4tbuxphos-26-t6-opt 3y-me4tbuxphos-26-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2544.50786494; Eh |
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