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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 | -153.3526224 | -153.7303702 | 0.3777478 | 0.0000000 | 153.7303702 | ||||||
cm-1 | 11515.4 | 12159.3 | -643.8 | ||||||||
eV | -4172.937 | 1.428 | -4171.509 | -4183.216 | 1.508 | -4181.709 | 10.279 | -0.080 | 10.199 | 0.000 | 4183.216 |