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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 | -94.2259940 | -94.5875999 | 0.3616058 | 0.0000000 | 94.5875999 | ||||||
cm-1 | 7752.8 | 8524.6 | -771.8 | ||||||||
eV | -2564.020 | 0.961 | -2563.058 | -2573.859 | 1.057 | -2572.803 | 9.840 | -0.096 | 9.744 | 0.000 | 2573.859 |