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. 2022 Sep 22;18(10):5920–5935. doi: 10.1021/acs.jctc.2c00329

Table 1. Ionization Potentials (eV) of Ten Electron Systems: Comparison with Benchmark Literature Values.

system Koopmans’ single-shot solution iterative solution lit. value66,67 IP-EOM-CCSD(T)68
CH4 14.86 13.94 ± 0.03 13.95 ± 0.03 13.91 12.76
Ne 22.59 21.47 ± 0.06 21.38 ± 0.07 21.13 20.98
H2O 13.56 10.44 ± 0.13 10.61 ± 0.08 10.74 11.37