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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-ptbu3-50-cl-ref/3h-ptbu3-50-cl-ref-orcasp 3h-ptbu3-50-cl-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1904.64522239; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-53-ts-ref/3h-ptbu3-53-ts-ref-orcasp 3h-ptbu3-53-ts-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1398.55434421; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-52-cs-ref/3h-ptbu3-52-cs-ref-orcasp 3h-ptbu3-52-cs-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1398.54344189; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-49-t-ref/3h-ptbu3-49-t-ref-orcasp 3h-ptbu3-49-t-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1091.73281027; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-47-oacu-ref/3h-ptbu3-47-oacu-ref-opt 3h-ptbu3-47-oacu-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2795.60768274; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-25-ts-t5-t6/3h-ptbu3-25-ts-t5-t6-opt 3h-ptbu3-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1730.15261711; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-46-ub-ref/3h-ptbu3-46-ub-ref-opt 3h-ptbu3-46-ub-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2186.01768979; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-49-t-ref/3h-ptbu3-49-t-ref-opt 3h-ptbu3-49-t-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1092.96575944; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-48-c-ref/3h-ptbu3-48-c-ref-opt 3h-ptbu3-48-c-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1092.95272977; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-25-ts-t5-t6/3h-ptbu3-25-ts-t5-t6-orcasp 3h-ptbu3-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1728.30507089; Eh |
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