We introduce a database of 14 accurate bond dissociation energies (BDEs) of noble gas compounds. Reference CCSD(T)/CBS BDEs are obtained by means of W1 theory. We evaluate the performance of contemporary density functional theory (DFT), double-hybrid DFT (DHDFT), and composite ab initio procedures. A general improvement in performance is observed along the rungs of Jacob’s Ladder; however, only a handful of functionals give good performance for predicting the bond dissociation energies in the NGC14 database. Thus, this database represents a challenging test for DFT methods. Most of the conventional DFT functionals (71%) result in root-mean-square deviations (RMSDs) between 10.0 and 82.1 kJ mol^–1. The rest of the DFT functionals attain RMSDs between 2.5 and 8.9 kJ mol^–1. The best performing functionals from each rung of Jacob’s Ladder are (RMSD given in parenthesis): HCTH407 (30.9); M06-L (5.4); PBE0 (2.8); B1B95, M06, and PW6B95 (2.7–2.9); CAM-B3LYP-D3 (5.4); and B2T-PLYP (2.5 kJ mol^–1).

我们介绍了一种稀有气体化合物的14种精确键解离能（BDE）的数据库。参考文献CCSD（T）/ CBS BDE是通过W1理论获得的。我们评估当代密度泛函理论（DFT），双杂交DFT（DHDFT）和复合从头算式程序的性能。沿着雅各布梯子的横档，观察到了性能的总体提高。然而，只有少数功能在预测NGC14数据库中的键解离能方面具有良好的性能。因此，该数据库代表了DFT方法的一项挑战性测试。大多数常规DFT功能（71％）导致均方根偏差（RMSDs）在10.0和82.1 kJ mol ^–1之间。DFT的其余功能可达到2.5至8.9 kJ mol ^–1的RMSD。。Jacob's Ladder的每个梯级的最佳性能功能是（括号中给出的RMSD）：HCTH407（30.9）; M06-L（5.4）；PBE0（2.8）；B1B95，M06和PW6B95（2.7-2.9）；CAM-B3LYP-D3（5.4）; 和B2T-PLYP（2.5 kJ mol ^–1）。