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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 | -75.7898591 | -76.2280318 | 0.4381727 | 0.0000000 | 76.2280318 | ||||||
cm-1 | 3986.6 | 4521.2 | -534.6 | ||||||||
eV | -2062.347 | 0.494 | -2061.853 | -2074.270 | 0.561 | -2073.710 | 11.923 | -0.066 | 11.857 | 0.000 | 2074.270 |