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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 | -958.7430913 | -959.0444972 | 0.3014059 | 0.0000000 | 959.0444972 | ||||||
cm-1 | 3681.5 | 3305.5 | 376.0 | ||||||||
eV | -26088.726 | 0.456 | -26088.270 | -26096.928 | 0.410 | -26096.518 | 8.202 | 0.047 | 8.248 | 0.000 | 26096.928 |