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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-ptbu3-06-c2-h2o/3h-ptbu3-06-c2-h2o-opt 3h-ptbu3-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1730.20899865; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-03-c1/3h-ptbu3-03-c1-opt 3h-ptbu3-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1653.84462361; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-05-c2/3h-ptbu3-05-c2-opt 3h-ptbu3-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1653.90323668; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-02-ts-rxt-c1/3h-ptbu3-02-ts-rxt-c1-orcasp 3h-ptbu3-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1652.05185959; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-04-ts-c1-c2/3h-ptbu3-04-ts-c1-c2-orcasp 3h-ptbu3-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1652.04035509; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-06-c2-h2o/3h-ptbu3-06-c2-h2o-orcasp 3h-ptbu3-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1728.37502980; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-03-c1/3h-ptbu3-03-c1-orcasp 3h-ptbu3-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1652.04991088; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-05-c2/3h-ptbu3-05-c2-orcasp 3h-ptbu3-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1652.11435678; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-25-ts-t5-t6/3g-ptbu2cy-25-ts-t5-t6-opt 3g-ptbu2cy-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1807.44938089; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-02-ts-rxt-c1/3h-ptbu3-02-ts-rxt-c1-opt 3h-ptbu3-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1653.84437731; Eh |
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