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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 | -312.0903667 | -312.5570717 | 0.4667050 | 0.0000000 | 312.5570717 | ||||||
cm-1 | 2915.0 | 2956.6 | -41.5 | ||||||||
eV | -8492.411 | 0.361 | -8492.049 | -8505.110 | 0.367 | -8504.744 | 12.700 | -0.005 | 12.695 | 0.000 | 8505.110 |