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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 | -548.1412225 | -548.5901200 | 0.4488975 | 0.0000000 | 548.5901200 | ||||||
cm-1 | 1320.3 | 1467.1 | -146.7 | ||||||||
eV | -14915.681 | 0.164 | -14915.518 | -14927.896 | 0.182 | -14927.714 | 12.215 | -0.018 | 12.197 | 0.000 | 14927.896 |