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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 | -75.9788703 | -76.4446436 | 0.4657733 | 0.0000000 | 76.4446436 | ||||||
cm-1 | 3923.7 | 4521.2 | -597.4 | ||||||||
eV | -2067.490 | 0.486 | -2067.004 | -2080.165 | 0.561 | -2079.604 | 12.674 | -0.074 | 12.600 | 0.000 | 2080.165 |