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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 | -93.1197350 | -93.4305464 | 0.3108114 | 0.0000000 | 93.4305464 | ||||||
cm-1 | 8154.2 | 9180.8 | -1026.7 | ||||||||
eV | -2533.917 | 1.011 | -2532.906 | -2542.374 | 1.138 | -2541.236 | 8.458 | -0.127 | 8.330 | 0.000 | 2542.374 |