National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities

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XX.B.1.a.

List of finished dimer calculations

Calculated at: MP3=FULL/cc-pVTZ

Dimer name Donor Acceptor Done
NH3NH3 Ammonia Dimer NH3 NH3 done
NH3NH3 Ammonia Dimer NH3 NH3 done
H2ONH3 Water Ammonia Dimer H2O NH3  
H2OH2CO water formaldehyde dimer H2O H2CO  
H2OCH3OH water methanol dimer H2O CH3OH  
CH3OHH2O methanol water dimer CH3OH H2O  
HCOOHH2O Formic acid water dimer HCOOH H2O  
H2OHCOOH Water formic acid dimer 1 H2O HCOOH  
H2OHCOOH Water formic acid dimer 2 H2O HCOOH  
H2OCH3OCH3 water dimethylether dimer H2O CH3OCH3  
HCONH2CN2H4 formamide aminomethanimine dimer CHONH2 NHCHNH2  
H2OH2O water dimer H2O H2O done
H2OH2O water dimer H2O H2O done