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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 | -25.6159396 | -25.9106707 | 0.2947311 | 0.0000000 | 25.9106707 | ||||||
cm-1 | 3646.1 | 3097.2 | 548.9 | ||||||||
eV | -697.045 | 0.452 | -696.593 | -705.065 | 0.384 | -704.681 | 8.020 | 0.068 | 8.088 | 0.000 | 705.065 |