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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 | -115.6688921 | -115.9861325 | 0.3172405 | 0.0000000 | 115.9861325 | ||||||
cm-1 | 9088.6 | 8724.6 | 364.0 | ||||||||
eV | -3147.511 | 1.127 | -3146.384 | -3156.143 | 1.082 | -3155.061 | 8.633 | 0.045 | 8.678 | 0.000 | 3156.143 |