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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-ptbu3-85-c2dim/3h-ptbu3-85-c2dim-opt 3h-ptbu3-85-c2dim-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2803.75112695; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-87-ts-c2-naphboh2-hc1/3h-ptbu3-87-ts-c2-naphboh2-hc1-orcasp 3h-ptbu3-87-ts-c2-naphboh2-hc1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2212.41034559; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-86-c2-naphboh2/3h-ptbu3-86-c2-naphboh2-orcasp 3h-ptbu3-86-c2-naphboh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2212.41540067; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-88-hc1-boh3/3h-ptbu3-88-hc1-boh3-orcasp 3h-ptbu3-88-hc1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2212.43166909; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-85-c2dim/3h-ptbu3-85-c2dim-orcasp 3h-ptbu3-85-c2dim-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2800.36393487; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-58-c2alt/3h-ptbu3-58-c2alt-orcasp 3h-ptbu3-58-c2alt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1652.10315625; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-57-koh-ref/3h-ptbu3-57-koh-ref-opt 3h-ptbu3-57-koh-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1768.37598801; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-55-tw-ref/3h-ptbu3-55-tw-ref-opt 3h-ptbu3-55-tw-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1169.28206682; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-54-cw-ref/3h-ptbu3-54-cw-ref-opt 3h-ptbu3-54-cw-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1169.28210528; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-56-oh-ref/3h-ptbu3-56-oh-ref-opt 3h-ptbu3-56-oh-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1168.71811780; Eh |
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