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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-ptbu3-19-t3/3h-ptbu3-19-t3-orcasp 3h-ptbu3-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1476.41621930; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-12-ts-rxt-t1/3h-ptbu3-12-ts-rxt-t1-opt 3h-ptbu3-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1653.84869308; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-14-ts-t1-t2/3h-ptbu3-14-ts-t1-t2-opt 3h-ptbu3-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1653.84649085; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-15-t2/3h-ptbu3-15-t2-opt 3h-ptbu3-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1653.87323846; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-13-t1/3h-ptbu3-13-t1-opt 3h-ptbu3-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1653.86093944; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-12-ts-rxt-t1/3h-ptbu3-12-ts-rxt-t1-orcasp 3h-ptbu3-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1652.05235241; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-14-ts-t1-t2/3h-ptbu3-14-ts-t1-t2-orcasp 3h-ptbu3-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1652.05165519; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-15-t2/3h-ptbu3-15-t2-orcasp 3h-ptbu3-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1652.08487067; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-13-t1/3h-ptbu3-13-t1-orcasp 3h-ptbu3-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1652.06770567; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-11-c4/3h-ptbu3-11-c4-orcasp 3h-ptbu3-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1476.39731375; Eh |
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