IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of CH2F3P
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CF3PH2 | 420520 | phosphine, (trifluoromethyl)- | ||
b | PF3CH2 | 110638169 | phosphorane, trifluoromethylene- |
composite | G3B3 | 0.0 a -194.5 b |
---|---|---|
G4 | 0.0 a -216.7 b |
|
CBS-Q | 0.0 a -199.6 b |
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 | 0.0 a 445.4 b |
0.0 a -9.7 b |
0.0 a -276.4 b |
0.0 a 66.8 b |
0.0 a -121.5 b |
0.0 a -121.4 b |
0.0 a -121.7 b |
0.0 a -92.8 b |
0.0 a -88.6 b |
0.0 a -168.6 b |
0.0 a -98.3 b |
0.0 a -51.6 b |
0.0 a -177.6 b |
0.0 a -88.5 b |
0.0 a -181.5 b |
0.0 a -181.9 b |
|
density functional | LSDA | 0.0 a 334.6 b |
0.0 a -246.9 b |
0.0 a 57.0 b |
0.0 a -116.2 b |
0.0 a -117.9 b |
0.0 a -109.8 b |
0.0 a -101.7 b |
0.0 a -101.6 b |
0.0 a -166.6 b |
0.0 a -95.3 b |
0.0 a -55.7 b |
0.0 a -158.2 b |
0.0 a -74.4 b |
0.0 a -158.2 b |
|||
BLYP | 0.0 a 329.9 b |
0.0 a 3.5 b |
0.0 a -227.0 b |
0.0 a 38.2 b |
0.0 a -116.9 b |
0.0 a -118.5 b |
0.0 a -109.1 b |
0.0 a -104.3 b |
0.0 a -102.9 b |
0.0 a -159.0 b |
0.0 a -96.9 b |
0.0 a -62.0 b |
0.0 a -156.4 b |
0.0 a -81.5 b |
0.0 a -156.1 b |
|||
B1B95 | 0.0 a 363.9 b |
0.0 a -262.4 b |
0.0 a 50.7 b |
0.0 a -129.2 b |
0.0 a -129.2 b |
0.0 a -125.2 b |
0.0 a -109.4 b |
0.0 a -108.5 b |
0.0 a -174.4 b |
0.0 a -109.0 b |
0.0 a -71.7 b |
0.0 a -172.7 b |
0.0 a -94.7 b |
0.0 a -173.4 b |
||||
B3LYP | 0.0 a 356.6 b |
0.0 a 1.4 b |
0.0 a -245.6 b |
0.0 a 48.0 b |
0.0 a -122.1 b |
0.0 a -123.4 b |
0.0 a -116.2 b |
0.0 a -106.3 b |
0.0 a -104.6 b |
0.0 a -167.9 b |
0.0 a -101.0 b |
0.0 a -62.3 b |
0.0 a -166.8 b |
0.0 a -85.0 b |
0.0 a -167.3 b |
|||
B3LYPultrafine | 0.0 a 1.2 b |
0.0 a -122.0 b |
0.0 a -123.3 b |
0.0 a -116.1 b |
0.0 a -106.3 b |
0.0 a -101.0 b |
0.0 a -62.2 b |
0.0 a -166.8 b |
0.0 a -85.0 b |
0.0 a -167.3 b |
||||||||
B3PW91 | 0.0 a 360.8 b |
0.0 a 1.7 b |
0.0 a -251.0 b |
0.0 a 51.6 b |
0.0 a -119.8 b |
0.0 a -121.3 b |
0.0 a -115.7 b |
0.0 a -101.2 b |
0.0 a -100.3 b |
0.0 a -165.7 b |
0.0 a -100.0 b |
0.0 a -63.1 b |
0.0 a -164.2 b |
0.0 a -84.6 b |
0.0 a -164.9 b |
|||
mPW1PW91 | 0.0 a 367.2 b |
0.0 a 0.8 b |
0.0 a -255.4 b |
0.0 a 53.7 b |
0.0 a -120.7 b |
0.0 a -122.2 b |
0.0 a -116.4 b |
0.0 a -100.6 b |
0.0 a -99.6 b |
0.0 a -166.8 b |
0.0 a -100.3 b |
0.0 a -62.4 b |
0.0 a -165.5 b |
0.0 a -85.0 b |
0.0 a -166.3 b |
|||
M06-2X | 0.0 a -4.7 b |
0.0 a -257.5 b |
0.0 a -126.7 b |
0.0 a -127.3 b |
0.0 a -122.2 b |
0.0 a -105.9 b |
0.0 a -104.1 b |
0.0 a -176.0 b |
0.0 a -108.1 b |
0.0 a -67.8 b |
0.0 a -176.3 b |
0.0 a -95.3 b |
0.0 a -178.3 b |
|||||
PBEPBE | 0.0 a 336.0 b |
0.0 a 6.5 b |
0.0 a -233.0 b |
0.0 a 43.6 b |
0.0 a -114.2 b |
0.0 a -116.1 b |
0.0 a -107.9 b |
0.0 a -97.9 b |
0.0 a -97.2 b |
0.0 a -155.6 b |
0.0 a -94.6 b |
0.0 a -61.2 b |
0.0 a -152.5 b |
0.0 a -79.6 b |
0.0 a -152.0 b |
|||
PBEPBEultrafine | 0.0 a 6.0 b |
0.0 a -114.2 b |
0.0 a -116.1 b |
0.0 a -107.9 b |
0.0 a -97.9 b |
0.0 a -94.6 b |
0.0 a -61.2 b |
0.0 a -152.6 b |
0.0 a -79.6 b |
0.0 a -152.1 b |
||||||||
PBE1PBE | 0.0 a 369.5 b |
0.0 a -253.1 b |
0.0 a 55.4 b |
0.0 a -118.8 b |
0.0 a -118.8 b |
0.0 a -114.5 b |
0.0 a -98.4 b |
0.0 a -97.4 b |
0.0 a -164.1 b |
0.0 a -97.9 b |
0.0 a -60.4 b |
0.0 a -163.1 b |
0.0 a -82.8 b |
0.0 a -163.6 b |
||||
HSEh1PBE | 0.0 a 367.0 b |
0.0 a 2.4 b |
0.0 a -252.8 b |
0.0 a 53.5 b |
0.0 a -119.2 b |
0.0 a -120.8 b |
0.0 a -114.9 b |
0.0 a -99.8 b |
0.0 a -98.9 b |
0.0 a -165.4 b |
0.0 a -98.5 b |
0.0 a -61.1 b |
0.0 a -163.5 b |
0.0 a -83.2 b |
0.0 a -164.0 b |
|||
TPSSh | 0.0 a 2.8 b |
0.0 a -246.0 b |
0.0 a 48.8 b |
0.0 a -122.1 b |
0.0 a -122.9 b |
0.0 a -115.7 b |
0.0 a -101.9 b |
0.0 a -100.2 b |
0.0 a -66.2 b |
0.0 a -160.4 b |
0.0 a -86.4 b |
0.0 a -161.0 b |
||||||
B97D3 | 0.0 a -173.2 b |
|||||||||||||||||
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 | 0.0 a 432.7 b |
0.0 a -32.4 b |
0.0 a -275.9 b |
0.0 a 0.9 b |
0.0 a -164.7 b |
0.0 a -160.4 b |
0.0 a -158.8 b |
0.0 a -136.6 b |
0.0 a -115.8 b |
0.0 a -197.8 b |
0.0 a -122.0 b |
0.0 a -83.4 b |
0.0 a -203.4 b |
0.0 a -124.8 b |
0.0 a -207.3 b |
||
MP2=FULL | 0.0 a 431.7 b |
0.0 a -34.3 b |
0.0 a -277.8 b |
0.0 a -1.3 b |
0.0 a -173.1 b |
0.0 a -168.2 b |
0.0 a -166.0 b |
0.0 a -136.2 b |
0.0 a -115.0 b |
0.0 a -213.1 b |
0.0 a -124.2 b |
0.0 a -86.7 b |
0.0 a -209.6 b |
0.0 a -132.3 b |
0.0 a -214.3 b |
|||
MP3 | 0.0 a -141.3 b |
0.0 a -136.7 b |
0.0 a -93.8 b |
0.0 a -54.8 b |
0.0 a -179.2 b |
|||||||||||||
MP3=FULL | 0.0 a -150.4 b |
0.0 a -144.6 b |
0.0 a -96.8 b |
0.0 a -58.4 b |
0.0 a -186.9 b |
|||||||||||||
MP4 | 0.0 a -8.4 b |
0.0 a -136.8 b |
0.0 a -87.0 b |
0.0 a -93.3 b |
0.0 a -53.8 b |
0.0 a -174.2 b |
0.0 a -96.0 b |
0.0 a -178.6 b |
||||||||||
MP4=FULL | 0.0 a -10.3 b |
0.0 a -145.9 b |
0.0 a -87.4 b |
0.0 a -57.2 b |
0.0 a -181.9 b |
0.0 a -104.3 b |
||||||||||||
B2PLYP | 0.0 a 383.1 b |
0.0 a -12.8 b |
0.0 a -260.3 b |
0.0 a 29.8 b |
0.0 a -137.7 b |
0.0 a -137.1 b |
0.0 a -132.0 b |
0.0 a -117.0 b |
0.0 a -108.9 b |
0.0 a -178.9 b |
0.0 a -109.5 b |
0.0 a -69.7 b |
0.0 a -180.7 b |
0.0 a -99.5 b |
0.0 a -182.3 b |
|||
B2PLYP=FULL | 0.0 a 382.8 b |
0.0 a -13.3 b |
0.0 a -260.8 b |
0.0 a 29.2 b |
0.0 a -140.2 b |
0.0 a -139.4 b |
0.0 a -134.2 b |
0.0 a -116.9 b |
0.0 a -108.7 b |
0.0 a -183.7 b |
0.0 a -110.1 b |
0.0 a -70.7 b |
0.0 a -182.4 b |
0.0 a -101.8 b |
0.0 a -184.4 b |
|||
Configuration interaction | CID | 0.0 a -11.2 b |
0.0 a -262.4 b |
0.0 a 41.3 b |
0.0 a -142.2 b |
0.0 a -111.7 b |
||||||||||||
CISD | 0.0 a -11.0 b |
0.0 a -262.6 b |
0.0 a 41.2 b |
0.0 a -141.3 b |
0.0 a -110.9 b |
|||||||||||||
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 | 0.0 a -4.6 b |
0.0 a -247.1 b |
0.0 a 32.9 b |
0.0 a -136.7 b |
0.0 a -132.7 b |
0.0 a -130.7 b |
0.0 a -106.7 b |
0.0 a -84.8 b |
0.0 a -167.6 b |
0.0 a -89.8 b |
0.0 a -51.5 b |
0.0 a -173.3 b |
0.0 a -93.6 b |
0.0 a -177.8 b |
|||
QCISD(T) | 0.0 a -134.2 b |
0.0 a -105.2 b |
0.0 a -90.0 b |
0.0 a -50.7 b |
0.0 a -93.6 b |
|||||||||||||
QCISD(T)=FULL | 0.0 a -143.5 b |
0.0 a -137.8 b |
0.0 a -54.3 b |
0.0 a -179.6 b |
0.0 a -101.6 b |
|||||||||||||
Coupled Cluster | CCD | 0.0 a -3.3 b |
0.0 a -246.6 b |
0.0 a 36.2 b |
0.0 a -137.9 b |
0.0 a -134.1 b |
0.0 a -133.2 b |
0.0 a -108.8 b |
0.0 a -86.7 b |
0.0 a -169.9 b |
0.0 a -91.3 b |
0.0 a -52.7 b |
0.0 a -175.7 b |
0.0 a -96.0 b |
0.0 a -180.8 b |
|||
CCSD | 0.0 a -136.9 b |
0.0 a -167.9 b |
0.0 a -90.1 b |
0.0 a -51.6 b |
0.0 a -93.9 b |
0.0 a -178.4 b |
||||||||||||
CCSD=FULL | 0.0 a -146.2 b |
0.0 a -185.4 b |
0.0 a -93.2 b |
0.0 a -55.2 b |
0.0 a -181.9 b |
0.0 a -102.1 b |
||||||||||||
CCSD(T) | 0.0 a -134.4 b |
0.0 a -130.9 b |
0.0 a -105.4 b |
0.0 a -90.1 b |
0.0 a -50.8 b |
0.0 a -93.8 b |
||||||||||||
CCSD(T)=FULL | 0.0 a -143.7 b |
0.0 a -54.4 b |
0.0 a -179.9 b |
0.0 a -101.9 b |
||||||||||||||
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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 143.3 b |
0.0 a -52.7 b |
0.0 a 129.2 b |
0.0 a -61.7 b |
0.0 a 73.9 b |
0.0 a 53.2 b |
0.0 a -211.1 b |
||
density functional | B3LYP | 0.0 a 90.2 b |
0.0 a -78.6 b |
0.0 a 78.6 b |
0.0 a -80.8 b |
0.0 a 50.2 b |
0.0 a 38.6 b |
0.0 a -199.0 b |
||
PBEPBE | 0.0 a -183.4 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 48.9 b |
0.0 a -84.1 b |
0.0 a 33.5 b |
0.0 a -98.5 b |
0.0 a 0.3 b |
0.0 a -17.5 b |
0.0 a -235.5 b |
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.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.
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.