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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 | -957.1086124 | -957.4113981 | 0.3027857 | 0.0000000 | 957.4113981 | ||||||
cm-1 | 3702.1 | 3361.6 | 340.5 | ||||||||
eV | -26044.250 | 0.459 | -26043.791 | -26052.489 | 0.417 | -26052.072 | 8.239 | 0.042 | 8.281 | 0.000 | 26052.489 |