Research Data for "Exploitation of Baird aromaticity and Clar's rule for tuning the triplet energies of polycyclic aromatic hydrocarbons"

Research data underlying the manuscript "Exploitation of Baird aromaticity and Clar's rule for tuning the triplet energies of polycyclic aromatic hydrocarbons"<br>Content <i>(names of folders and files are given in </i><b>bold face</b><i>)</i><br><br>Computations performed on <b>benzene</b>, cyclobutadiene (<b>CBD</b>), <b>biphenylene</b>, and molecules 3,4,5 (<b>Mol3</b>, <b>Mol4</b>, <b>Mol5</b>) as defined in the text considering the <b>singlet</b> and <b>triplet</b> states. The individual folders contain the molecular coordinates (<b>final.xyz</b>), Gaussian input / output files (<b>gaussian.com</b> / <b>gaussian.log</b>) of NICS computations; TheoDORE output (<b>NICS.out</b>) with NICS eigenvalues; Q-Chem input / output (<b>qchem.in</b> / <b>qchem.out</b>) files for the vertical excitations; OpenMolcas input / output files (<b>MOLCAS.input</b> / <b>molcas.log</b>) for CASPT2 computations.<br>

《利用贝尔德芳香性（Baird aromaticity）与克拉规则（Clar's rule）调控多环芳烃（polycyclic aromatic hydrocarbons）三重态能量》一文对应的研究数据<br>内容说明：文件夹与文件名称以**粗体**标注<br><br>本次计算涉及文本中定义的苯（benzene）、环丁二烯（cyclobutadiene，缩写CBD）、联苯烯（biphenylene）以及分子3、4、5（分别记为Mol3、Mol4、Mol5），并考虑了其单重态（singlet）与三重态（triplet）的相关性质。各子文件夹中包含：分子坐标文件**final.xyz**；用于核独立化学位移（Nucleus-Independent Chemical Shift, NICS）计算的Gaussian输入/输出文件**gaussian.com**与**gaussian.log**；包含NICS本征值的TheoDORE输出文件**NICS.out**；用于垂直激发计算的Q-Chem输入/输出文件**qchem.in**与**qchem.out**；用于完全活性空间二阶微扰理论（Complete Active Space Perturbation Theory 2, CASPT2）计算的OpenMolcas输入/输出文件**MOLCAS.input**与**molcas.log**。