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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 | -130.0421684 | -130.4152684 | 0.3731000 | 0.0000000 | 130.4152684 | ||||||
cm-1 | 2911.5 | 3010.0 | -98.6 | ||||||||
eV | -3538.627 | 0.361 | -3538.266 | -3548.780 | 0.373 | -3548.407 | 10.153 | -0.012 | 10.140 | 0.000 | 3548.780 |