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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-24-t5/3h-ptbu3-24-t5-orcasp 3h-ptbu3-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1728.31985385; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-21-t4/3h-ptbu3-21-t4-orcasp 3h-ptbu3-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1476.41717723; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-20-ts-t3-t4/3h-ptbu3-20-ts-t3-t4-opt 3h-ptbu3-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1478.10079284; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-17-ts-t2-t3/3h-ptbu3-17-ts-t2-t3-opt 3h-ptbu3-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1730.15889474; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-16-t2-h2o/3h-ptbu3-16-t2-h2o-opt 3h-ptbu3-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1730.18185631; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-18-t3-boh3/3h-ptbu3-18-t3-boh3-opt 3h-ptbu3-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1730.18662878; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-19-t3/3h-ptbu3-19-t3-opt 3h-ptbu3-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1478.12227594; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-17-ts-t2-t3/3h-ptbu3-17-ts-t2-t3-orcasp 3h-ptbu3-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1728.31989000; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-16-t2-h2o/3h-ptbu3-16-t2-h2o-orcasp 3h-ptbu3-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1728.34166785; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-18-t3-boh3/3h-ptbu3-18-t3-boh3-orcasp 3h-ptbu3-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1728.34545107; Eh |
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