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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 | -497.3433403 | -497.7170421 | 0.3737018 | 0.0000000 | 497.7170421 | ||||||
cm-1 | 469.3 | 395.4 | 73.8 | ||||||||
eV | -13533.401 | 0.058 | -13533.342 | -13543.569 | 0.049 | -13543.520 | 10.169 | 0.009 | 10.178 | 0.000 | 13543.569 |