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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 | -2069.4527280 | -2069.7365281 | 0.2838000 | 0.0000000 | 2069.7365281 | ||||||
cm-1 | 4317.0 | 4027.6 | 289.4 | ||||||||
eV | -56312.673 | 0.535 | -56312.137 | -56320.395 | 0.499 | -56319.896 | 7.723 | 0.036 | 7.758 | 0.000 | 56320.395 |