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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 | -94.1657149 | -94.5204466 | 0.3547318 | 0.0000000 | 94.5204466 | ||||||
cm-1 | 7675.0 | 8417.7 | -742.7 | ||||||||
eV | -2562.379 | 0.952 | -2561.428 | -2572.032 | 1.044 | -2570.988 | 9.653 | -0.092 | 9.561 | 0.000 | 2572.032 |