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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 | -5144.3478310 | -5144.7255409 | 0.3777099 | 0.0000000 | 5144.7255409 | ||||||
cm-1 | 189.6 | 159.9 | 29.7 | ||||||||
eV | -139984.824 | 0.024 | -139984.800 | -139995.102 | 0.020 | -139995.082 | 10.278 | 0.004 | 10.282 | 0.000 | 139995.102 |