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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 | -15.4513409 | -15.8718201 | 0.4204792 | 0.0000000 | 15.8718201 | ||||||
cm-1 | 1861.3 | 2756.6 | -895.3 | ||||||||
eV | -420.452 | 0.231 | -420.222 | -431.894 | 0.342 | -431.552 | 11.442 | -0.111 | 11.331 | 0.000 | 431.894 |