Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name |
---|---|
P2H4 | Diphosphine |
description | Value | Reference | Comment | Atom number | |||
---|---|---|---|---|---|---|---|
rPH | 1.414 | 1976Hellwege(II/7) | outside | 1 | 4 | ||
rPH | 1.417 | 1976Hellwege(II/7) | inside | 1 | 3 | ||
rPP | 2.219 | 1976Hellwege(II/7) | 1 | 2 | |||
aHPH | 92.0 | 1976Hellwege(II/7) | 3 | 1 | 4 | ||
aHPP | 94.3 | 1976Hellwege(II/7) | outside H | 1 | 2 | 5 | |
aHPP | 99.1 | 1976Hellwege(II/7) | inside H | 1 | 2 | 6 | |
dHPPH | 74.0 | 1976Hellwege(II/7) | Hs on different Ps | 3 | 1 | 2 | 6 |
dHPPH | 97.1 | from HF/6-31G*, Hs on same P | 3 | 1 | 2 | 4 |
squib | reference |
---|---|
1976Hellwege(II/7) | Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976. |