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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 | -953.0499338 | -953.3494099 | 0.2994761 | 0.0000000 | 953.3494099 | ||||||
cm-1 | 3748.1 | 3310.6 | 437.5 | ||||||||
eV | -25933.808 | 0.465 | -25933.343 | -25941.957 | 0.410 | -25941.546 | 8.149 | 0.054 | 8.203 | 0.000 | 25941.957 |