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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 | -895.2465965 | -895.5939218 | 0.3473253 | 0.0000000 | 895.5939218 | ||||||
cm-1 | 3790.8 | 3325.9 | 464.9 | ||||||||
eV | -24360.899 | 0.470 | -24360.429 | -24370.350 | 0.412 | -24369.938 | 9.451 | 0.058 | 9.509 | 0.000 | 24370.350 |