IV.A.4. (XIV.F.) 
index  Species  CAS number  Name  Relative experimental enthalpy (kJ mol^{1})  sketch 

a  C_{5}H_{11}N  1003038  Cyclopentanamine  0.0  
b  C_{5}H_{11}N  110894  Piperidine  7.7 
semiempirical  AM1  0.0 a 809.0 b 

PM3  0.0 a 383.6 b 

PM6  0.0 a 770.9 b 

MNDOd  0.0 a  
composite  G1  0.0 a 466.8 b 
G2MP2  0.0 a 466.1 b 

G2  0.0 a 466.3 b 

G3  0.0 a 467.8 b 

G3B3  0.0 a 480.1 b 

G3MP2  0.0 a 468.5 b 

G4  0.0 a 426.3 b 

CBSQ  NC 

molecular mechanics  MM3  0.0 a 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

hartree fock  HF  0.0 a 479.1 b 
0.0 a 447.5 b 
0.0 a 447.5 b 
0.0 a 459.0 b 
b 
0.0 a 448.8 b 
b 
0.0 a 446.1 b 
0.0 a 447.8 b 
0.0 a 446.1 b 
0.0 a 1.3 b 
0.0 a 445.7 b 
0.0 a 4.9 b 
0.0 a 450.3 b 
0.0 a 449.3 b 
0.0 a 4.9 b 
density functional  LSDA  0.0 a 25.3 b 
0.0 a 16.8 b 
0.0 a 16.8 b 
0.0 a  0.0 a  0.0 a  0.0 a  0.0 a  0.0 a  0.0 a  0.0 a  0.0 a  0.0 a  0.0 a  
BLYP  0.0 a 411.5 b 
0.0 a 395.3 b 
NC 
0.0 a 403.8 b 
0.0 a 396.8 b 
0.0 a 401.2 b 
0.0 a 407.9 b 
NC 
0.0 a 405.6 b 
0.0 a 400.6 b 
0.0 a 399.3 b 
0.0 a 408.7 b 
0.0 a 411.2 b 
0.0 a 408.7 b 

B1B95  0.0 a 436.7 b 
0.0 a 414.9 b 
0.0 a 414.9 b 
0.0 a 426.2 b 
0.0 a 416.2 b 
0.0 a 420.8 b 
0.0 a 425.7 b 
0.0 a 417.9 b 
0.0 a 423.1 b 
0.0 a 420.2 b 
0.0 a 419.5 b 
0.0 a 424.0 b 
0.0 a 426.4 b 
0.0 a 424.0 b 

B3LYP  0.0 a 429.2 b 
0.0 a 410.6 b 
0.0 a 410.6 b 
0.0 a 420.3 b 
0.0 a 457.4 b 
0.0 a 415.3 b 
b 
NC 
0.0 a 418.4 b 
0.0 a 414.3 b 
0.0 a 2.8 b 
0.0 a 413.2 b 
0.0 a 420.9 b 
0.0 a 8.0 b 
NC 
0.0 a 420.9 b 

B3LYPultrafine  0.0 a 9.7 b 

B3PW91  0.0 a 435.3 b 
0.0 a 414.6 b 
0.0 a 414.6 b 
0.0 a 424.7 b 
0.0 a 414.9 b 
0.0 a 419.2 b 
0.0 a 6.0 b 
0.0 a 417.8 b 
0.0 a 421.5 b 
0.0 a 418.4 b 
0.0 a 417.5 b 
0.0 a 423.8 b 
0.0 a 425.4 b 
0.0 a 423.8 b 

mPW1PW91  0.0 a 439.2 b 
0.0 a 412.2 b 
0.0 a 396.1 b 
0.0 a 405.9 b 
0.0 a 412.4 b 
0.0 a 416.8 b 
0.0 a 421.9 b 
0.0 a 415.1 b 
0.0 a 424.0 b 
0.0 a 421.1 b 
0.0 a 414.7 b 
0.0 a 6.9 b 
0.0 a 427.8 b 
0.0 a 6.9 b 

PBEPBE  0.0 a 418.5 b 
0.0 a 398.2 b 
0.0 a 10.7 b 
0.0 a 2.3 b 
0.0 a 400.1 b 
0.0 a 404.6 b 
0.0 a 410.9 b 
0.0 a 404.0 b 
0.0 a 408.0 b 
0.0 a 404.4 b 
0.0 a 4.7 b 
0.0 a 403.0 b 
0.0 a 410.7 b 
0.0 a  0.0 a 410.7 b 

PBEPBEultrafine  b 

Moller Plesset perturbation  MP2  0.0 a 448.1 b 
0.0 a 426.8 b 
0.0 a 426.8 b 
0.0 a 435.9 b 
b 
0.0 a 433.7 b 
b 
0.0 a 431.2 b 
0.0 a 432.5 b 
0.0 a 431.2 b 
0.0 a 427.3 b 
NC 

MP2=FULL  NC 
NC 
NC 
NC 
0.0 a 428.9 b 
NC 
NC 
0.0 a 431.9 b 
0.0 a 433.3 b 
NC 
NC 

MP3  0.0 a 429.5 b 

Configuration interaction  CID  NC 
NC 
NC 
NC 
NC 

CISD  NC 
NC 
NC 
NC 
NC 

Quadratic configuration interaction  QCISD  NC 
NC 

Coupled Cluster  CCD  NC 
NC 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 465.8 b 
0.0 a 451.6 b 
0.0 a 460.5 b 
0.0 a 448.7 b 
0.0 a 465.4 b 
0.0 a 465.4 b 
density functional  B1B95  0.0 a 433.6 b 
0.0 a 5.4 b 
NC 
NC 
NC 
NC 
B3LYP  0.0 a 425.3 b 
0.0 a 416.5 b 
0.0 a 421.8 b 
0.0 a 414.9 b 
0.0 a 425.9 b 
0.0 a 425.8 b 

Moller Plesset perturbation  MP2  0.0 a 442.5 b 
0.0 a 437.8 b 
0.0 a 436.0 b 
0.0 a 432.0 b 
0.0 a 440.6 b 
0.0 a 440.5 b 
6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 a 2751.5 b 
0.0 a 3275.6 b 
0.0 a 3275.6 b 

MP2FC// B3LYP/631G*  0.0 a  
MP2FC// MP2FC/631G*  0.0 a  0.0 a 3269.5 b 

Coupled Cluster  CCSD(T)// MP2FC/631G*  NC 
See section III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.