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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome18-t3-boh3/3e-pcy3-6ome18-t3-boh3-orcasp 3e_pcy3_6ome18_t3_boh3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2074.13861733; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome21-t4/3e-pcy3-6ome21-t4-orcasp 3e_pcy3_6ome21_t4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1822.22696898; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome19-t3/3e-pcy3-6ome19-t3-orcasp 3e_pcy3_6ome19_t3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1822.22384492; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome14-ts-t1-t2/3e-pcy3-6ome14-ts-t1-t2-opt 3e_pcy3_6ome14_ts_t1_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2000.02297762; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome16-t2-h2o/3e-pcy3-6ome16-t2-h2o-opt 3e_pcy3_6ome16_t2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2076.35614511; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome17-ts-t2-t3/3e-pcy3-6ome17-ts-t2-t3-opt 3e_pcy3_6ome17_ts_t2_t3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2076.33405850; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome15-t2/3e-pcy3-6ome15-t2-opt 3e_pcy3_6ome15_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2000.04413195; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome17-ts-t2-t3/3e-pcy3-6ome17-ts-t2-t3-orcasp 3e_pcy3_6ome17_ts_t2_t3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2074.13151412; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome14-ts-t1-t2/3e-pcy3-6ome14-ts-t1-t2-orcasp 3e_pcy3_6ome14_ts_t1_t2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1997.86328749; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome16-t2-h2o/3e-pcy3-6ome16-t2-h2o-orcasp 3e_pcy3_6ome16_t2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2074.15149248; Eh |
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