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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-ptbu3-6cn07-ts-c2-c3/3h-ptbu3-6cn07-ts-c2-c3-opt 3h_ptbu3_6cn07_ts_c2_c3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1822.28021875; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn06-c2-h2o/3h-ptbu3-6cn06-c2-h2o-opt 3h_ptbu3_6cn06_c2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1822.28764096; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn05-c2/3h-ptbu3-6cn05-c2-opt 3h_ptbu3_6cn05_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1745.98206488; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn04-ts-c1-c2/3h-ptbu3-6cn04-ts-c1-c2-orcasp 3h_ptbu3_6cn04_ts_c1_c2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1744.04500791; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn07-ts-c2-c3/3h-ptbu3-6cn07-ts-c2-c3-orcasp 3h_ptbu3_6cn07_ts_c2_c3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1820.36992324; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn06-c2-h2o/3h-ptbu3-6cn06-c2-h2o-orcasp 3h_ptbu3_6cn06_c2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1820.38199111; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn03-c1/3h-ptbu3-6cn03-c1-orcasp 3h_ptbu3_6cn03_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1744.05100044; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn05-c2/3h-ptbu3-6cn05-c2-orcasp 3h_ptbu3_6cn05_c2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1744.12170190; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee18-ts-et2-et3/3e-pcy3-6omee18-ts-et2-et3-opt 3e_pcy3_6omee18_ts_et2_et3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2310.52132743; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn02-ts-rxt-c1/3h-ptbu3-6cn02-ts-rxt-c1-opt 3h_ptbu3_6cn02_ts_rxt_c1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1745.91866422; Eh |
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