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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 | -2435.1606797 | -2435.5773854 | 0.4167057 | -2435.1822030 | 0.3951825 | ||||||
cm-1 | 513.2 | 505.7 | 7.5 | ||||||||
eV | -66264.092 | 0.064 | -66264.028 | -66275.431 | 0.063 | -66275.368 | 11.339 | 0.001 | 11.340 | -66264.678 | 10.753 |