National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.D.1.a.

Energies for NH3NH3 (Ammonia Dimer)

Energies in hartrees. ( What's a hartree?)
Click on an entry for additional computational results such as vibrational frequencies, optimized geometries, etc.
Energies in hartrees
Methods with predefined basis sets
composite G1 -112.912947
G2MP2 -112.917008
G2 -112.920105
G3 -113.017073
G3B3 -113.018738
G3MP2 -112.942844
G4 -113.037919
CBS-Q -112.920842

Energies in hartrees
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF -110.916911 -111.753766 -111.753766 -112.335313 -112.343001 -112.396019 -112.406022 -112.407355 -112.425906 -112.402861   -112.442140 -112.437173 -112.396608 -112.440435 -112.450478 -112.414557 -112.444546 -112.451917  
density functional LSDA -111.001484 -111.900078 -111.900078 -112.492034 -112.523312 -112.541378 -112.559012 -112.562231 -112.580292 -112.545259     -112.593078 -112.534774 -112.597078   -112.564020 -112.603399   -112.597079
SVWN   -111.900078     -112.523312 -112.541378 -112.559012 -112.562231 -112.580292 -112.545259     -112.593080 -112.534774 -112.597078   -112.564020 -112.603399    
BLYP -111.523731 -112.410966 -112.410966 -113.014551 -113.044469 -113.063112 -113.083838 -113.087278 -113.104123 -113.067253     -113.118101 -113.055229 -113.119687          
B1B95 -111.544967 -112.403633 -112.403633 -113.003107 -113.033862 -113.033862 -113.067347 -113.069603 -113.086714 -113.057645     -113.099032 -113.049310 -113.100832   -113.075133 -113.106509   -113.100963
B3LYP -111.595811 -112.472945 -112.472765 -113.072680 -113.103295 -113.122556 dnf -113.142591 -113.159854 -113.126744   -113.179172 -113.173003 -113.116199 -113.175052 -113.187527 -113.146119 -113.181669 -113.190232  
B3LYPultrafine   -112.473163     -113.103299   -113.139741         -113.179174 -113.173006 -113.116201 -113.175054   -113.146122 -113.181672    
B3PW91 -111.570813 -112.435708 -112.435708 -113.031327 -113.061669 -113.081188 -113.095509 -113.097570 -113.115532 -113.085889     -113.128169 -113.078048 -113.130397          
mPW1PW91 -111.582009 -112.442944 -112.443275 -113.038997 -113.069699 -113.089307 -113.103755 -113.105151 -113.123162 -113.094205     -113.135996 -113.086708 -113.138008   -113.111564 -113.143784    
M06-2X -111.574048 -112.404847 -113.032721 -113.003796 -113.034728 -113.051986 -113.064801 -113.075007 -113.090180 -113.057149     -113.101445 -113.051340 -113.106079   -113.075994 -113.110982    
PBEPBE -111.448690 -112.319320 -112.319339 -112.919609 -112.949775 -112.969120 -112.987150 -112.987519 -113.005601 -112.973118   -113.025217 -113.018818 -112.964053 -113.020319   -112.994406 -113.027734    
PBEPBEultrafine   -112.319342     -112.949778   -112.987154         -113.025222 -113.018821 -112.964055 -113.020322   -112.994410 -113.027737    
PBE1PBE -111.476672 -112.335891 -112.335891 -112.931537 -112.962616 -112.962616 -112.996999 -112.997542 -113.016011 -112.987161     -113.028402 -112.979692 -113.030349   -113.004830 -113.036196    
HSEh1PBE -111.485137 -112.345918 -112.345918 -112.941060 -112.972194 -112.992083 -113.006572 -113.007423 -113.025689 -112.996381     -113.038308 -112.988440 -113.040292   -113.013859 -113.046119    
TPSSh   -112.472171 -112.472171 -113.067017 -113.092592 -113.115451 -113.130013 -113.134046   -113.120141     -113.163672 -113.113873 -113.164946   -113.138666 -113.170936    
wB97X-D     -112.442682   -113.066744   -113.099579   -113.118839       -113.131486 -113.099579 -113.133165     -113.138561    
B97D3   -112.410325     -113.038146   -113.073973   -113.094109                 -113.115540    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 -111.021516 -111.978418 -111.978418 -112.567636 -112.715938 -112.773659 -112.790470 -112.769001 -112.825340 -112.835032   -112.917285 -112.837727 -112.772693 -112.912392 -112.954935 -112.815554 -112.926319 -112.960681  
MP2=FULL -111.021934 -111.981984 -111.981984 -112.569982 -112.722335 -112.781114 -112.798112 -112.806321 -112.863557 -112.853688     -112.872318 -112.777907 -112.942326 -113.015029 -112.821233 -112.960779 -113.021643  
MP3         -112.738820   -112.813778           -112.859178 -112.799261 -112.934508          
MP3=FULL         -112.745019   -112.821048           -112.894946 -112.803878 -112.960845          
MP4   -112.005133     -112.749585       -112.863340       -112.875340 -112.810745 -112.953058   -112.855820 -112.967147    
MP4=FULL   -112.008036     -112.755649       -112.902835         -112.816209 -112.983559   -112.861368 -113.002489    
B2PLYP -111.399671 -112.298449 -112.298449 -112.895412 -112.961312 -112.993992 -113.010679 -113.005614 -113.035042 -113.015976     -113.047931 -112.990035 -113.071715   -113.023778 -113.080725    
B2PLYP=FULL -111.399794 -112.299501 -112.299501 -112.896102 -112.964564 -112.994643 -113.012909 -113.016189 -113.045884 -113.021007     -113.057753 -112.991563 -113.080343   -113.025442 -113.090632    
Configuration interaction CID   -111.984043 -111.984042 -112.571141 -112.711770     -112.761162                        
CISD   -111.985453 -111.985453 -112.571974 -112.713098     -112.762869                        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   -112.003816 -112.003816 -112.592698 -112.744724 -112.803946 -112.819603 -112.798038 -112.853954 -112.866936     -112.865276 -112.804895 -112.937341   -112.845836 -112.949862    
QCISD(T)         -112.751531               -112.875968 -112.812597 -112.951740   -112.857034 -112.966615    
QCISD(TQ)         -112.752380                 -112.813803 -112.949806 -112.991270 -112.857164 -112.966202    
Coupled Cluster CCD   -112.001869 -112.001869 -112.591018 -112.744415 -112.802107 -112.817309 -112.795263 -112.851513 -112.865104     -112.862379 -112.802819 -112.934848   -112.843068 -112.947099    
CCSD         -112.746030   -112.818770           -112.864661 -112.804243 -112.936583 -112.973665 -112.845221 -112.949210 -112.971680  
CCSD=FULL         -112.751979   -112.825886           -112.900332 -112.808973 -112.966700 -113.035519 -112.850394 -112.984189 -113.034450  
CCSD(T)   -112.007658     -112.751127   -112.827503         -112.957250 -112.875666 -112.812207 -112.952523 -112.971535 -112.856755 -112.966329 -112.977856  
CCSD(T)=FULL         -112.757164               -112.911496 -112.817240 -112.982653 -113.053824 -112.861985 -112.984149 -113.035193  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z

Energies in hartrees
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -22.806629 -22.843969 -22.813085 -22.853658 -112.365460 -112.365732
density functional B1B95 -23.338346 -23.367003        
B3LYP -23.388519 -23.416629 -23.398460 -23.429770 -113.103528 -113.103637
Moller Plesset perturbation MP2 -23.016422 -23.174634 -23.046962 -23.206427 -112.591642 -112.593539

Energies in hartrees
Single point energy calculations (select basis sets)
6-31G* 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G*   -112.905847   -112.911781     -112.911781
MP2FC// B3LYP/6-31G* -112.912073 -112.905858 -112.772309 -112.912073     -112.912073
MP2FC// MP2FC/6-31G*       -112.912184 -112.815072 -112.926071 -112.912184
MP4// HF/6-31G*   -112.440662   -112.440257     -112.952230
MP4// B3LYP/6-31G*     -112.395344 -112.437426     -112.952896
MP4// MP2/6-31G*       -112.438063     -112.952958
Coupled Cluster CCSD// B3LYP/6-31G*   -112.930750          
CCSD(T)// B3LYP/6-31G* -112.952327 -112.437655   -112.952327      
CCSD// MP2FC/6-31G*         -112.844643 -112.948897  
CCSD(T)// MP2FC/6-31G*         -112.856104 -112.966150  

Energies in hartrees
Counterpoise corrected calculations (select basis sets)
3-21G 6-31G* 6-31+G** 6-311+G(3df,2pd) aug-cc-pVTZ
hartree fock HF_cp -55.872190 -56.184352 -56.200899 -56.219551 -56.220789
HF_cp_opt -55.872165 -55.849558 -56.200907 -56.219552 -56.220806
density functional B3LYP_cp -56.229058 -56.547917 -56.566967 -56.587552 -56.588836
B3LYP_cp_opt -56.229115 -56.547944 -56.566983 -56.587555 -56.588857
B3LYPultrafine_cp -112.461918 -113.100553 -113.138021 -113.178160 -113.180698
B3LYPultrafine_cp_opt -112.465514 -113.101392 -56.566984 -113.179030 -113.181627
PBEPBE_cp -56.150697 -56.470441 -56.480199 -56.510012 -56.511347
PBEPBE_cp_opt -56.150852 -56.470479 -56.490013 -56.510042 -56.511364
PBEPBEultrafine_cp -56.150716 -56.470451 -56.489982 -56.510015 -56.511348
PBEPBEultrafine_cp_opt -56.150852 -56.470424 -56.490015 -56.510043 -56.511365
Moller Plesset perturbation MP2_cp -55.871478 -56.183768 -56.200412 -56.219076 -56.220289
MP2_cp_opt -55.871353 -56.183789 -56.200489 -56.219081 -56.220289
Coupled Cluster CCSD(T)_cp -55.870879 -56.183409 -112.825048 dnf dnf
CCSD(T)_cp_opt dnf dnf dnf dnf dnf
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.
Browse
PreviousNext