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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 | -15.2803867 | -15.6936882 | 0.4133015 | 0.0000000 | 15.6936882 | ||||||
cm-1 | 1806.9 | 2858.4 | -1051.5 | ||||||||
eV | -415.800 | 0.224 | -415.576 | -427.047 | 0.354 | -426.693 | 11.247 | -0.130 | 11.116 | 0.000 | 427.047 |