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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 | -953.0716768 | -953.3696352 | 0.2979584 | 0.0000000 | 953.3696352 | ||||||
cm-1 | 3949.1 | 3497.0 | 452.0 | ||||||||
eV | -25934.399 | 0.490 | -25933.910 | -25942.507 | 0.434 | -25942.074 | 8.108 | 0.056 | 8.164 | 0.000 | 25942.507 |