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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -597.3262911 | -597.6889445 | 0.3626534 | 0.0000000 | 597.6889445 | ||||||
cm-1 | 1130.1 | 956.7 | 173.4 | ||||||||
eV | -16254.075 | 0.140 | -16253.935 | -16263.943 | 0.119 | -16263.825 | 9.868 | 0.021 | 9.890 | 0.000 | 16263.943 |