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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-ptbu3-58-c2alt/3h-ptbu3-58-c2alt-opt 3h-ptbu3-58-c2alt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1653.89772053; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-57-koh-ref/3h-ptbu3-57-koh-ref-orcasp 3h-ptbu3-57-koh-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1767.05144947; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-55-tw-ref/3h-ptbu3-55-tw-ref-orcasp 3h-ptbu3-55-tw-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1168.00337286; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-56-oh-ref/3h-ptbu3-56-oh-ref-orcasp 3h-ptbu3-56-oh-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1167.46767924; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-54-cw-ref/3h-ptbu3-54-cw-ref-orcasp 3h-ptbu3-54-cw-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1168.00344540; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-51-tl-ref/3h-ptbu3-51-tl-ref-opt 3h-ptbu3-51-tl-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1906.65045305; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-50-cl-ref/3h-ptbu3-50-cl-ref-opt 3h-ptbu3-50-cl-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1906.61462724; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-53-ts-ref/3h-ptbu3-53-ts-ref-opt 3h-ptbu3-53-ts-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1400.06822888; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-52-cs-ref/3h-ptbu3-52-cs-ref-opt 3h-ptbu3-52-cs-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1400.05604952; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-51-tl-ref/3h-ptbu3-51-tl-ref-orcasp 3h-ptbu3-51-tl-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1904.69045270; Eh |
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