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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 | -82.3590232 | -82.6657509 | 0.3067277 | 0.0000000 | 82.6657509 | ||||||
cm-1 | 106.8 | 364.4 | -257.6 | ||||||||
eV | -2241.103 | 0.013 | -2241.090 | -2249.449 | 0.045 | -2249.404 | 8.346 | -0.032 | 8.315 | 0.000 | 2249.449 |