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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 | -499.7186428 | -500.1313410 | 0.4126982 | 0.0000000 | 500.1313410 | ||||||
cm-1 | 7085.9 | 7966.5 | -880.6 | ||||||||
eV | -13598.036 | 0.879 | -13597.157 | -13609.266 | 0.988 | -13608.278 | 11.230 | -0.109 | 11.121 | 0.000 | 13609.266 |