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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 | -342.6625377 | -343.0185234 | 0.3559858 | 0.0000000 | 343.0185234 | ||||||
cm-1 | 4960.1 | 5035.7 | -75.6 | ||||||||
eV | -9324.322 | 0.615 | -9323.707 | -9334.009 | 0.624 | -9333.384 | 9.687 | -0.009 | 9.677 | 0.000 | 9334.009 |