This repository collects the data (molecular structures and excitation energies) of the BNPAH (B, N substituted polycyclic aromatic hydrocarbons) dataset. A pair of C atoms in 77 PAHs were combinatorially substituted with B and N atoms to start with 30797 unique molecules.
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data/level-1 contains entries for 30,797 molecules entering Level-1 of the screening
- main/data/level-1/XYZ_TPSSh/30797_TPSSh.xyz contains TPSSh/def-SVP level minimum energy geometries.
- data/level-1/SCS-PBE-QIDH_VDZ_30797/SCS-PBE-QIDH_VDZ_30797.csv contains SCS-PBE-QIDH/cc-pVDZ-level S1 and T1 excitation energies along with the S1 - T1 gap calculated using TPSSh/def-SVP geometries.
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data/level-2 contains entries for 2,032 molecules passing Level-1
- main/data/level-2/LCC2_VDZ_2032.csv contains L-CC2/cc-pVDZ-level S1 and T1 excitation energies along with the S1 - T1 gap calculated using TPSSh/def-SVP geometries.
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/data/level-3 contains entries for 119 molecules passing Level-2
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/data/level-3/OPT_wB97XD3_def2TZVP_119/wB97XD3_def2TZVP_119.xyz contains
$\omega$ B97X-D3/def2-TZVP level minimum energy geometries.
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/data/level-3/OPT_wB97XD3_def2TZVP_119/wB97XD3_def2TZVP_119.xyz contains
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/data/level-4 contains entries for 72 molecules passing Level-3
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/data/level-4/LCC2_AVDZ_72/LCC2_AVDZ_72.csv contains L-CC2/aug-cc-pVDZ-level S1 and T1 excitation energies along with the S1 - T1 gap calculated using
$\omega$ B97X-D3/def2-TZVP geometries. -
/data/level-4/LCC2_AVDZ_72/LADC2_AVDZ_72.csv contains L-ADC2/aug-cc-pVDZ-level S1 and T1 excitation energies along with the S1 - T1 gap calculated using
$\omega$ B97X-D3/def2-TZVP geometries.
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/data/level-4/LCC2_AVDZ_72/LCC2_AVDZ_72.csv contains L-CC2/aug-cc-pVDZ-level S1 and T1 excitation energies along with the S1 - T1 gap calculated using
Unlocking Inverted Singlet-Triplet Gap in Alternant Hydrocarbons with Heteroatoms
Atreyee Majumdar, Surajit Das, and Raghunathan Ramakrishnan
Chemical Science, 16 (2025) 14392-14407
https://doi.org/10.1039/D5SC02309B