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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-pcy3-6ome09-c3/3e-pcy3-6ome09-c3-orcasp 3e_pcy3_6ome09_c3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1822.23881269; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome06-c2-h2o/3e-pcy3-6ome06-c2-h2o-opt 3e_pcy3_6ome06_c2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2076.38472626; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome07-ts-c2-c3/3e-pcy3-6ome07-ts-c2-c3-opt 3e_pcy3_6ome07_ts_c2_c3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2076.37778458; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome08-c3-boh3/3e-pcy3-6ome08-c3-boh3-opt 3e_pcy3_6ome08_c3_boh3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2076.39341429; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome05-c2/3e-pcy3-6ome05-c2-opt 3e_pcy3_6ome05_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2000.07927809; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome04-ts-c1-c2/3e-pcy3-6ome04-ts-c1-c2-orcasp 3e_pcy3_6ome04_ts_c1_c2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1997.85846031; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome07-ts-c2-c3/3e-pcy3-6ome07-ts-c2-c3-orcasp 3e_pcy3_6ome07_ts_c2_c3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2074.17301943; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome06-c2-h2o/3e-pcy3-6ome06-c2-h2o-orcasp 3e_pcy3_6ome06_c2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2074.18501647; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome08-c3-boh3/3e-pcy3-6ome08-c3-boh3-orcasp 3e_pcy3_6ome08_c3_boh3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2074.18642806; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome05-c2/3e-pcy3-6ome05-c2-orcasp 3e_pcy3_6ome05_c2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1997.92568838; Eh |
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