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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-ptbu3-6cn19-t3/3h-ptbu3-6cn19-t3-orcasp 3h_ptbu3_6cn19_t3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1568.42398236; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn14-ts-t1-t2/3h-ptbu3-6cn14-ts-t1-t2-opt 3h_ptbu3_6cn14_ts_t1_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1745.92384382; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn16-t2-h2o/3h-ptbu3-6cn16-t2-h2o-opt 3h_ptbu3_6cn16_t2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1822.26092095; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn15-t2/3h-ptbu3-6cn15-t2-opt 3h_ptbu3_6cn15_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1745.95207165; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn13-t1/3h-ptbu3-6cn13-t1-opt 3h_ptbu3_6cn13_t1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1745.93805345; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn12-ts-rxt-t1/3h-ptbu3-6cn12-ts-rxt-t1-orcasp 3h_ptbu3_6cn12_ts_rxt_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1744.05886951; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn14-ts-t1-t2/3h-ptbu3-6cn14-ts-t1-t2-orcasp 3h_ptbu3_6cn14_ts_t1_t2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1744.05748614; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn16-t2-h2o/3h-ptbu3-6cn16-t2-h2o-orcasp 3h_ptbu3_6cn16_t2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1820.34975629; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn15-t2/3h-ptbu3-6cn15-t2-orcasp 3h_ptbu3_6cn15_t2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1744.09230010; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn13-t1/3h-ptbu3-6cn13-t1-orcasp 3h_ptbu3_6cn13_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1744.07281093; Eh |
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