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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-pcy3-6cne17-et2-h2o/3e-pcy3-6cne17-et2-h2o-orcasp 3e_pcy3_6cne17_et2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2285.79249288; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn08-c3-boh3/3e-pcy3-6cn08-c3-boh3-orcasp 3e_pcy3_6cn08_c3_boh3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2051.96409788; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-09-c3/3r-xphos-09-c3-orcasp 3r-xphos-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2287.36633641; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-04-ts-c1-c2/9e-pcbu3-04-ts-c1-c2-opt 9e-pcbu3-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1650.20596671; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-06-c2-h2o/3n-cymephos-06-c2-h2o-opt 3n-cymephos-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2228.33098123; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-07-ts-c2-c3/3d-pcpt3-07-ts-c2-c3-opt 3d-pcpt3-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.34572079; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-06-c2-h2o/3r-xphos-06-c2-h2o-opt 3r-xphos-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2542.19308529; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee12-etrxt/3t-tbujohnphos-6omee12-etrxt-orcasp 3t_tbujohnphos_6omee12_etrxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2304.13426798; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-92-ts-hc2-hc3/3e-pcy3-92-ts-hc2-hc3-orcasp 3e-pcy3-92-ts-hc2-hc3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2192.05511618; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-14-ts-t1-t2/3h-ptbu3-14-ts-t1-t2-orcasp 3h-ptbu3-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1652.05165519; Eh |
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