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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome01-rxt/3h-ptbu3-6ome01-rxt-opt 3h_ptbu3_6ome01_rxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1768.18258371; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne18-ts-et2-et3/3h-ptbu3-6cne18-ts-et2-et3-orcasp 3h_ptbu3_6cne18_ts_et2_et3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2054.19544515; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne19-et3-bpinoh/3h-ptbu3-6cne19-et3-bpinoh-orcasp 3h_ptbu3_6cne19_et3_bpinoh | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2054.21764095; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne17-et2-h2o/3h-ptbu3-6cne17-et2-h2o-orcasp 3h_ptbu3_6cne17_et2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2054.21152666; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome01-rxt/3h-ptbu3-6ome01-rxt-orcasp 3h_ptbu3_6ome01_rxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.30833798; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne13-ts-etrxt-et1/3h-ptbu3-6cne13-ts-etrxt-et1-opt 3h_ptbu3_6cne13_ts_etrxt_et1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1980.11881695; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne15-ts-et1-et2/3h-ptbu3-6cne15-ts-et1-et2-opt 3h_ptbu3_6cne15_ts_et1_et2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1980.11450990; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne16-et2/3h-ptbu3-6cne16-et2-opt 3h_ptbu3_6cne16_et2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1980.13632774; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne14-et1/3h-ptbu3-6cne14-et1-opt 3h_ptbu3_6cne14_et1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1980.13279575; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne13-ts-etrxt-et1/3h-ptbu3-6cne13-ts-etrxt-et1-orcasp 3h_ptbu3_6cne13_ts_etrxt_et1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1977.93059363; Eh |
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