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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 | -115.7105840 | -116.0207603 | 0.3101763 | 0.0000000 | 116.0207603 | ||||||
cm-1 | 9052.1 | 8618.4 | 433.7 | ||||||||
eV | -3148.645 | 1.122 | -3147.523 | -3157.085 | 1.069 | -3156.017 | 8.440 | 0.054 | 8.494 | 0.000 | 3157.085 |