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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 | -91.6308866 | -92.2258488 | 0.5949622 | 0.0000000 | 92.2258488 | ||||||
cm-1 | 988.2 | 903.3 | 84.9 | ||||||||
eV | -2493.403 | 0.123 | -2493.281 | -2509.593 | 0.112 | -2509.481 | 16.190 | 0.011 | 16.200 | 0.000 | 2509.593 |