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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 | -169.5095955 | -169.8938847 | 0.3842892 | 0.0000000 | 169.8938847 | ||||||
cm-1 | 10532.3 | 10923.4 | -391.1 | ||||||||
eV | -4612.591 | 1.306 | -4611.285 | -4623.048 | 1.354 | -4621.693 | 10.457 | -0.048 | 10.409 | 0.000 | 4623.048 |