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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 | -153.3731857 | -153.7615579 | 0.3883722 | 0.0000000 | 153.7615579 | ||||||
cm-1 | 12064.6 | 12759.0 | -694.4 | ||||||||
eV | -4173.497 | 1.496 | -4172.001 | -4184.065 | 1.582 | -4182.483 | 10.568 | -0.086 | 10.482 | 0.000 | 4184.065 |