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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-16-t2-h2o/3f-pcy2tbu-16-t2-h2o-orcasp 3f-pcy2tbu-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1882.72994396; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne16-et2/3e-pcy3-6cne16-et2-orcasp 3e_pcy3_6cne16_et2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2209.53098982; Eh | |||
 | 26-Jan-2025 | /3l-phdavephos/3l-phdavephos-22-c5/3l-phdavephos-22-c5-orcasp 3l-phdavephos-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2313.12998522; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-08-c3-boh3/3q-ruphos-08-c3-boh3-orcasp 3q-ruphos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2571.90002130; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-15-t2/9g-pet3-15-t2-orcasp 9g-pet3-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1417.06288776; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-23-ts-c5-c6/3x-tbubrettphos-23-ts-c5-c6-opt 3x-tbubrettphos-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2616.17848094; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome10-ts-c3-c4/3e-pcy3-6ome10-ts-c3-c4-opt 3e_pcy3_6ome10_ts_c3_c4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1824.28552127; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome05-c2/3t-tbujohnphos-6ome05-c2-opt 3t_tbujohnphos_6ome05_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2072.52762403; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-06-c2-h2o/9f-pcpr3-06-c2-h2o-opt 9f-pcpr3-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1608.85798502; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-14-ts-t1-t2/3e-pcy3-14-ts-t1-t2-opt 3e-pcy3-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1885.70549004; Eh |
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