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Energies for CH2ClCHCHCH3 (2-Butene, 1-chloro-) at 298K

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
semi-empirical AM1 -0.016978
PM6 -0.014943
composite G1 -616.015009
G2MP2 -616.005872
G2 -616.032580
G3 -616.527559
G3B3 -616.531920
G4 -616.579799
CBS-Q -616.042319

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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF -608.253779 -611.973130 -612.076068 -614.940618 -615.019081 -615.030485 -615.034518 -615.072924 -615.083862 -615.043537   -615.095606 -615.053542 -615.113550 -615.062465 -615.115412 -615.115597
density functional LSDA -607.855702   -611.867624 -614.727944 -614.784589 -614.793221 -614.801001 -614.852261 -614.862075 -614.797687   -614.868563 -614.803895 -614.887462 -614.819654 -614.889589  
BLYP -609.761549 -613.657460 -613.770485 -616.667218 -616.712559 -616.722517 -616.732336 -616.782701 -616.792688 -616.727372   -616.801025 -616.736520 -616.816016   -616.818930  
B1B95 -609.921218   -613.832460 -616.724435 -616.774277 -616.774295 -616.789095 -616.833234 -616.842518 -616.792257   -616.852364 -616.803958 -616.867017 -616.816176 -616.869108  
B3LYP -609.921511 -613.777627 -613.889603 -616.777799 -616.828901 -616.838946 -616.846416 -616.892526 -616.902606 -616.844878   -616.912158 -616.854892 -616.927781 -616.869973 -616.930055  
B3LYPultrafine   -613.777629     -616.828897 -616.838942 -616.846421 -616.892524       -616.912159 -616.854900 -616.927785 -616.869984 -616.930060  
B3PW91 -609.852306 -613.666158 -613.777952 -616.666824 -616.717210 -616.726642 -616.731923 -616.775131 -616.785232 -616.734027   -616.795704 -616.746397 -616.811007 -616.758102 -616.812922  
mPW1PW91 -609.936936 -613.743131 -613.853905 -616.743929 -616.795410 -616.804929 -616.810407 -616.852843 -616.862945 -616.813009   -616.873758 -616.825623 -616.888982 -616.837289 -616.891000  
M06-2X -609.933203 -613.658135 -613.773302 -616.657476 -616.707315 -616.715335 -616.720759 -616.776281 -616.783922 -616.724601   -616.793652 -616.740252 -616.811225 -616.753304 -616.813679  
PBEPBE -609.507973 -613.346272 -613.459467 -616.354429 -616.399701 -616.409163 -616.417054 -616.461550 -616.471618 -616.415544   -616.480881 -616.427970 -616.495282 -616.443159 -616.497882  
PBEPBEultrafine   -613.346272     -616.399696 -616.409158 -616.417059 -616.461546       -616.480883 -616.427979 -616.495286 -616.443171 -616.497887  
PBE1PBE -609.620360   -613.525005 -616.412643 -616.464371 -616.464389 -616.479598 -616.521197 -616.531335 -616.482170   -616.541796 -616.495044 -616.556888 -616.506777 -616.558868  
HSEh1PBE -609.646441 -613.444673 -613.555718 -616.442764 -616.494623 -616.504274 -616.509982 -616.552197 -616.562327 -616.512022   -616.572750 -616.524528 -616.588053 -616.536461 -616.590052  
TPSSh -610.002105 -613.789635 -613.897214 -616.791673 -616.840522 -616.849358 -616.854948 -616.899584 -616.909246 -616.858594   -616.919739 -616.871960 -616.934918 -616.883364 -616.936835  
wB97X-D -609.904317 -613.707878 -613.819964 -616.706369 -616.758267 -616.767573 -616.772748 -616.816549 -616.826240 -616.775332   -616.836997 -616.787165 -616.851909 -616.798840 -616.854020  
B97D3   -613.687873     -616.735381   -616.752252   -616.808089   -616.826453 -616.817742   -616.832709   -616.834896  
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -608.486781 -612.377838 -612.568049 -615.341577 -615.661516 -615.717549 -615.727720 -615.752294 -615.804254 -615.852443   -615.816364 -615.741278 -615.974046 -615.783627 -615.991451  
MP2=FULL -608.488660 -612.388859 -612.586549 -615.349642 -615.690689 -615.747977 -615.759065 -615.875740 -615.928746 -615.905281   -615.911756 -615.757703 -616.071034 -615.802890 -616.103055  
MP3         -615.707494   -615.776715         -615.864160 -615.793644 -616.025120      
MP3=FULL   -612.421610 -612.625689 -615.383904 -615.735552 -615.796322 -615.806921 -615.923067 -615.979878 -615.959288   -615.961693 -615.808674 -616.120903 -615.853975    
MP4   -612.437013     -615.738561       -615.885220     -615.898676 -615.823235 -616.065413 -615.869522    
MP4=FULL   -612.447447     -615.766906       -616.013121       -615.838436   dnf dnf  
B2PLYP -609.476668 -613.335482 -613.471325 -616.322957 -616.460447 -616.484503 -616.492688 -616.531362 -616.554145 -616.531807   -616.565154 -616.504885 -616.624624 -616.528143 -616.631475  
B2PLYP=FULL -609.477239 -613.338807 -613.476884 -616.325383 -616.469125 -616.493540 -616.501999 -616.566813 -616.589908 -616.547338   -616.592697 -616.509816 -616.653021 -616.533921 -616.662073  
Configuration interaction CID   -612.361417 -612.537118 -615.325017 -615.598628     -615.678255                  
CISD   -612.363592 -612.538922 -615.326869 -615.601223     -615.681176                  
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -612.429994 -612.624940 -615.394863 -615.718893 -615.775667 -615.785300 -615.808747 -615.861693 -615.912331   -615.872647 -615.801949 -616.027525 -615.842926    
QCISD(T)         -615.740997             -615.900056 -615.825467   dnf    
QCISD(T)=FULL         -615.769260   -615.837858           -615.840584 dnf dnf dnf  
QCISD(TQ)=FULL         dnf   dnf               dnf dnf  
Coupled Cluster CCD   -612.425002 -612.620712 -615.390278 -615.712495 -615.770031 -615.779345 -615.801455 -615.855299 -615.906654   -615.865918 -615.796753 -616.021396 -615.837304    
CCSD         -615.717582         -615.911258   -615.871399 -615.801110 -616.024702 -615.841923    
CCSD=FULL         -615.745391             -615.968841 -615.815886   -615.859423    
CCSD(T)         -615.740498     -615.833623       -615.899485 -615.825115   dnf    
CCSD(T)=FULL         -615.768759             -615.995423 -615.840227 dnf   dnf  
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ

Energies in hartrees
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF -40.616325 -40.698650 -40.627325 -40.713253 -170.192521 -614.946134     -615.110100
density functional B3LYP -41.672915 -41.720664 -41.685254 -41.737692 -171.552408 -616.786423     -616.925297
PBEPBE                 -616.493683
wB97X-D -41.694415 -41.744898 -41.706474 -41.761167 -171.507234 -616.717966      
Moller Plesset perturbation MP2 -40.965937 -41.312041 -41.020344 -41.371475 -170.566056 -615.337911     -615.969803
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.
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