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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 | -93.3922846 | -93.7161946 | 0.3239101 | 0.0000000 | 93.7161946 | ||||||
cm-1 | 7666.8 | 8320.7 | -653.9 | ||||||||
eV | -2541.333 | 0.951 | -2540.383 | -2550.147 | 1.032 | -2549.116 | 8.814 | -0.081 | 8.733 | 0.000 | 2550.147 |