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 | -14.9523673 | -15.2501637 | 0.2977964 | 0.0000000 | 15.2501637 | ||||||
cm-1 | 1051.8 | 954.4 | 97.4 | ||||||||
eV | -406.875 | 0.130 | -406.744 | -414.978 | 0.118 | -414.860 | 8.103 | 0.012 | 8.116 | 0.000 | 414.978 |