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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 | -48.9741409 | -49.3174320 | 0.3432911 | 0.0000000 | 49.3174320 | ||||||
cm-1 | 221.9 | 529.0 | -307.1 | ||||||||
eV | -1332.654 | 0.028 | -1332.627 | -1341.996 | 0.066 | -1341.930 | 9.341 | -0.038 | 9.303 | 0.000 | 1341.996 |