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XX.C.1.a.

Calculated Energies of Hydrogen-Bonded dimers

Dimer Name H Donor H Acceptor comment
H2ONH3 Water Ammonia Dimer H2O NH3
Energies in hartrees
Click on entry for more information.
The energies in each cell in the following tables are:
uncorrected 
cp correcteddiff
cp geometry optimzeddiff
The first entry is the calculated energy.
The second entry is the counterpoise corrected energy.
The third entry is the energy from the counterpoise corrected optimized geomtery.
Differences from the uncorrected energy are shown to the right in millihartrees.
Methods with predefined basis sets

Methods with standard basis sets
STO-3G 3-21G 6-31G* 6-31+G** 6-31G(2df,p) 6-311+G(3df,2pd) TZVP cc-pVTZ cc-pVQZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF
-130.4307211
 
 
-131.4750798
-131.46762957.4503
-131.47009714.9827
-132.2055557
-132.20440461.1511
-132.20443301.1227
-132.2055557
-132.2403113-34.7556
-132.2406234-35.0677
 
-132.2861397
-132.28547510.6645
-132.28579340.3463
-132.2055557
 
 
   
-132.2892472
-132.28881000.4372
-132.28916540.0818
-132.2983704
 
 
density functional B3LYP        
-132.9981500
 
 
 
-133.0564299
 
 
 
-133.0716071
 
 
-133.0647610
-133.06394070.8203
-133.06468270.0783
 
B3LYPultrafine  
-132.2254889
-132.21604809.4409
-132.21845997.0290
-132.9704430
-132.96868501.7580
-132.96872841.7146
-133.0135053
-133.01166171.8436
-133.01200291.5024
 
-133.0616164
-133.06092200.6944
-133.06125800.3584
 
-132.9704267
 
 
 
-133.0647657
-133.06410140.6643
-133.06468270.0830
 
PBEPBEultrafine  
-132.0620550
-132.050625711.4293
-132.05484647.2086
-132.8079851
-132.80582912.1560
-132.80615701.8281
-132.8528641
-132.85073802.1261
-132.85109731.7668
 
-132.8995366
-132.89896100.5756
-132.89909950.4371
     
-132.9028936
-132.90221770.6759
-132.90280090.0927
 
Moller Plesset perturbation MP2  
-131.7104982
-131.70137139.1269
-131.70288597.6123
-132.5644394
-132.56174542.6940
-132.56185282.5866
-132.5644394
-132.6346160-70.1766
-132.6350088-70.5694
 
-132.7898940
-132.78852421.3698
-132.78885271.0413
-132.7038285
 
 
   
-132.8002208
-132.79925630.9645
 
 
Coupled Cluster CCSD(T)  
-131.7339100
-131.72440949.5006
-131.72604557.8645
-132.5927170
-132.58996552.7515
-132.59006722.6498
-132.6671487
-132.66403503.1137
-132.66447752.6712
 
-132.8229992
-132.82217090.8283
-132.82195761.0416
     
-132.8334330
-132.83242431.0087
 
 
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.