IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of CAlN
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | AlCN | 19401015 | Aluminum monocyanide | ||
b | AlNC | 61192709 | Aluminum isocyanide |
composite | G2 | 0.0 a -24.5 b |
---|---|---|
G3 | 0.0 a -24.9 b |
|
G3B3 | 0.0 a -23.5 b |
|
G4 | 0.0 a -25.3 b |
|
CBS-Q | 0.0 a -29.1 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -21.5 b |
0.0 a -68.4 b |
0.0 a -63.8 b |
0.0 a -58.1 b |
0.0 a -44.2 b |
0.0 a -44.2 b |
0.0 a -49.3 b |
0.0 a -48.3 b |
0.0 a -48.3 b |
0.0 a -53.7 b |
0.0 a -50.4 b |
0.0 a -47.8 b |
0.0 a -43.9 b |
0.0 a -50.9 b |
0.0 a -52.0 b |
0.0 a -45.8 b |
0.0 a -50.8 b |
0.0 a -51.9 b |
0.0 a -46.0 b |
0.0 a -50.6 b |
density functional | BLYP | 0.0 a 3.3 b |
0.0 a -25.2 b |
0.0 a -23.8 b |
0.0 a -13.1 b |
0.0 a -14.1 b |
0.0 a -14.1 b |
0.0 a -20.2 b |
0.0 a -19.6 b |
0.0 a -19.6 b |
0.0 a -26.7 b |
0.0 a -21.0 b |
0.0 a -18.7 b |
0.0 a -18.8 b |
0.0 a -21.5 b |
0.0 a -17.9 b |
0.0 a -21.0 b |
0.0 a -17.8 b |
0.0 a -21.1 b |
||
B1B95 | 0.0 a 1.0 b |
0.0 a -31.1 b |
0.0 a -31.1 b |
0.0 a -21.2 b |
0.0 a -20.0 b |
0.0 a -20.0 b |
0.0 a -25.6 b |
0.0 a -25.4 b |
0.0 a -25.4 b |
0.0 a -30.8 b |
0.0 a -26.9 b |
0.0 a -24.1 b |
0.0 a -22.6 b |
0.0 a -27.4 b |
0.0 a -23.0 b |
0.0 a -27.1 b |
0.0 a -23.0 b |
0.0 a -27.1 b |
|||
B3LYP | 0.0 a -1.0 b |
0.0 a -32.6 b |
0.0 a -30.6 b |
0.0 a -21.1 b |
0.0 a -20.0 b |
0.0 a -20.0 b |
0.0 a -26.2 b |
0.0 a -25.4 b |
0.0 a -25.4 b |
0.0 a -32.3 b |
0.0 a -27.2 b |
0.0 a -24.6 b |
0.0 a -23.4 b |
0.0 a -27.5 b |
0.0 a -28.2 b |
0.0 a -23.5 b |
0.0 a -27.2 b |
0.0 a -28.2 b |
0.0 a -23.5 b |
0.0 a -27.2 b |
|
B3LYPultrafine | 0.0 a -32.6 b |
0.0 a -20.0 b |
0.0 a -20.0 b |
0.0 a -26.2 b |
0.0 a -25.4 b |
0.0 a -32.3 b |
0.0 a -27.2 b |
0.0 a -24.6 b |
0.0 a -23.4 b |
0.0 a -27.5 b |
0.0 a -23.5 b |
0.0 a -27.2 b |
0.0 a -23.5 b |
0.0 a -27.2 b |
|||||||
B3PW91 | 0.0 a 4.4 b |
0.0 a -28.9 b |
0.0 a -27.0 b |
0.0 a -18.2 b |
0.0 a -17.0 b |
0.0 a -17.0 b |
0.0 a -22.4 b |
0.0 a -22.2 b |
0.0 a -22.2 b |
0.0 a -27.3 b |
0.0 a -23.4 b |
0.0 a -20.8 b |
0.0 a -19.7 b |
0.0 a -23.9 b |
0.0 a -19.8 b |
0.0 a -23.5 b |
0.0 a -19.8 b |
0.0 a -23.6 b |
|||
mPW1PW91 | 0.0 a 3.2 b |
0.0 a -31.6 b |
0.0 a -29.4 b |
0.0 a -20.4 b |
0.0 a -18.6 b |
0.0 a -18.6 b |
0.0 a -23.9 b |
0.0 a -23.8 b |
0.0 a -23.8 b |
0.0 a -28.7 b |
0.0 a -24.8 b |
0.0 a -22.1 b |
0.0 a -21.1 b |
0.0 a -25.4 b |
0.0 a -21.0 b |
0.0 a -25.0 b |
0.0 a -21.1 b |
0.0 a -25.1 b |
|||
M06-2X | 0.0 a -2.2 b |
0.0 a -41.4 b |
0.0 a -41.4 b |
0.0 a -26.8 b |
0.0 a -25.1 b |
0.0 a -25.1 b |
0.0 a -31.5 b |
0.0 a -31.2 b |
0.0 a -31.2 b |
0.0 a -35.0 b |
0.0 a -32.7 b |
0.0 a -31.1 b |
0.0 a -26.0 b |
0.0 a -33.7 b |
0.0 a -27.3 b |
0.0 a -33.5 b |
0.0 a -27.4 b |
0.0 a -33.4 b |
|||
PBEPBE | 0.0 a 10.3 b |
0.0 a -20.9 b |
0.0 a -19.4 b |
0.0 a -8.7 b |
0.0 a -9.6 b |
0.0 a -9.6 b |
0.0 a -15.3 b |
0.0 a -15.4 b |
0.0 a -15.4 b |
0.0 a -20.3 b |
0.0 a -16.4 b |
0.0 a -14.1 b |
0.0 a -13.6 b |
0.0 a -17.0 b |
0.0 a -13.1 b |
0.0 a -16.7 b |
0.0 a -13.0 b |
0.0 a -16.8 b |
|||
PBEPBEultrafine | 0.0 a -20.9 b |
0.0 a -9.6 b |
0.0 a -9.6 b |
0.0 a -15.3 b |
0.0 a -15.4 b |
0.0 a -20.3 b |
0.0 a -16.4 b |
0.0 a -14.1 b |
0.0 a -13.6 b |
0.0 a -17.0 b |
0.0 a -13.1 b |
0.0 a -16.7 b |
0.0 a -13.0 b |
0.0 a -16.8 b |
|||||||
PBE1PBE | 0.0 a 4.4 b |
0.0 a -28.8 b |
0.0 a -28.8 b |
0.0 a -19.4 b |
0.0 a -17.5 b |
0.0 a -17.5 b |
0.0 a -23.1 b |
0.0 a -23.0 b |
0.0 a -23.0 b |
0.0 a -27.7 b |
0.0 a -24.3 b |
0.0 a -21.7 b |
0.0 a -20.1 b |
0.0 a -24.8 b |
0.0 a -20.4 b |
0.0 a -24.6 b |
0.0 a -20.4 b |
0.0 a -24.6 b |
|||
HSEh1PBE | 0.0 a 3.9 b |
0.0 a -31.2 b |
0.0 a -28.9 b |
0.0 a -19.9 b |
0.0 a -18.0 b |
0.0 a -18.0 b |
0.0 a -23.6 b |
0.0 a -23.2 b |
0.0 a -23.2 b |
0.0 a -28.6 b |
0.0 a -24.7 b |
0.0 a -22.1 b |
0.0 a -20.6 b |
0.0 a -25.1 b |
0.0 a -21.0 b |
0.0 a -24.8 b |
0.0 a -21.0 b |
0.0 a -24.9 b |
|||
TPSSh | 0.0 a 4.1 b |
0.0 a -30.5 b |
0.0 a -28.8 b |
0.0 a -18.3 b |
0.0 a -17.8 b |
0.0 a -17.8 b |
0.0 a -22.6 b |
0.0 a -22.0 b |
0.0 a -22.0 b |
0.0 a -26.5 b |
0.0 a -22.9 b |
0.0 a -20.3 b |
0.0 a -19.8 b |
0.0 a -23.7 b |
0.0 a -24.1 b |
0.0 a -19.4 b |
0.0 a -23.2 b |
0.0 a -24.2 b |
0.0 a -19.5 b |
0.0 a -23.3 b |
|
wB97X-D | 0.0 a 0.0 b |
0.0 a -32.5 b |
0.0 a -29.7 b |
0.0 a -24.7 b |
0.0 a -21.1 b |
0.0 a -21.1 b |
0.0 a -27.0 b |
0.0 a -25.8 b |
0.0 a -25.8 b |
0.0 a -32.5 b |
0.0 a -27.7 b |
0.0 a -24.7 b |
0.0 a -23.9 b |
0.0 a -27.8 b |
0.0 a -28.3 b |
0.0 a -24.6 b |
0.0 a -27.5 b |
0.0 a -28.1 b |
0.0 a -24.6 b |
0.0 a -27.5 b |
|
B97D3 | 0.0 a 3.9 b |
0.0 a -29.6 b |
0.0 a -27.8 b |
0.0 a -17.4 b |
0.0 a -17.3 b |
0.0 a -17.3 b |
0.0 a -22.6 b |
0.0 a -22.5 b |
0.0 a -22.5 b |
0.0 a -27.4 b |
0.0 a -23.6 b |
0.0 a -21.1 b |
0.0 a -20.7 b |
0.0 a -24.3 b |
0.0 a -24.6 b |
0.0 a -20.3 b |
0.0 a -23.8 b |
0.0 a -24.8 b |
0.0 a -20.3 b |
0.0 a -23.8 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 42.7 b |
0.0 a -7.0 b |
0.0 a -3.2 b |
0.0 a 6.4 b |
0.0 a -2.4 b |
0.0 a -2.4 b |
0.0 a -9.4 b |
0.0 a -5.0 b |
0.0 a -5.0 b |
0.0 a -11.9 b |
0.0 a -10.8 b |
0.0 a -5.6 b |
0.0 a -2.7 b |
0.0 a -11.0 b |
0.0 a -12.3 b |
0.0 a -7.6 b |
0.0 a -11.6 b |
0.0 a -12.7 b |
0.0 a -8.2 b |
0.0 a -11.5 b |
MP2=FULL | 0.0 a 42.9 b |
0.0 a -7.0 b |
0.0 a -2.9 b |
0.0 a 6.5 b |
0.0 a -2.0 b |
0.0 a -2.0 b |
0.0 a -9.7 b |
0.0 a -4.6 b |
0.0 a -4.6 b |
0.0 a -11.9 b |
0.0 a -10.7 b |
0.0 a -5.4 b |
0.0 a -2.8 b |
0.0 a -9.6 b |
0.0 a -14.3 b |
0.0 a -6.6 b |
0.0 a -16.3 b |
0.0 a -22.1 b |
0.0 a -7.5 b |
0.0 a -15.0 b |
|
B2PLYP | 0.0 a 10.7 b |
0.0 a -26.6 b |
0.0 a -23.6 b |
0.0 a -14.2 b |
0.0 a -14.4 b |
0.0 a -14.4 b |
0.0 a -21.0 b |
0.0 a -19.2 b |
0.0 a -19.2 b |
0.0 a -25.4 b |
0.0 a -22.1 b |
0.0 a -18.9 b |
0.0 a -16.5 b |
0.0 a -22.5 b |
0.0 a -18.5 b |
0.0 a -22.4 b |
0.0 a -18.8 b |
0.0 a -22.4 b |
|||
B2PLYP=FULL | 0.0 a 10.8 b |
0.0 a -26.6 b |
0.0 a -23.5 b |
0.0 a -14.2 b |
0.0 a -14.3 b |
0.0 a -14.3 b |
0.0 a -21.1 b |
0.0 a -19.1 b |
0.0 a -19.1 b |
0.0 a -25.4 b |
0.0 a -22.1 b |
0.0 a -18.8 b |
0.0 a -16.5 b |
0.0 a -22.0 b |
0.0 a -18.3 b |
0.0 a -23.6 b |
0.0 a -18.5 b |
0.0 a -23.3 b |
|||
B2PLYP=FULLultrafine | 0.0 a 10.8 b |
0.0 a -26.6 b |
0.0 a -23.5 b |
0.0 a -14.2 b |
0.0 a -14.3 b |
0.0 a -14.3 b |
0.0 a -21.1 b |
0.0 a -19.1 b |
0.0 a -19.1 b |
0.0 a -25.4 b |
0.0 a -22.1 b |
0.0 a -18.8 b |
0.0 a -16.5 b |
0.0 a -22.0 b |
0.0 a -18.3 b |
0.0 a -23.6 b |
0.0 a -18.5 b |
0.0 a -23.3 b |
|||
Configuration interaction | CID | 0.0 a -28.8 b |
0.0 a -26.8 b |
0.0 a -20.4 b |
0.0 a -23.5 b |
0.0 a -26.5 b |
0.0 a -31.3 b |
0.0 a -23.3 b |
0.0 a -31.7 b |
0.0 a -28.1 b |
0.0 a -32.0 b |
||||||||||
CISD | 0.0 a -31.7 b |
0.0 a -29.3 b |
0.0 a -22.8 b |
0.0 a -23.6 b |
0.0 a -26.6 b |
0.0 a -30.9 b |
0.0 a -23.5 b |
0.0 a -31.3 b |
0.0 a -28.0 b |
0.0 a -31.6 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -23.8 b |
0.0 a -21.2 b |
0.0 a -14.9 b |
0.0 a -16.9 b |
0.0 a -16.9 b |
0.0 a -24.1 b |
0.0 a -20.1 b |
0.0 a -20.1 b |
0.0 a -26.3 b |
0.0 a -24.5 b |
0.0 a -19.9 b |
0.0 a -17.2 b |
0.0 a -25.0 b |
0.0 a -21.6 b |
0.0 a -25.3 b |
0.0 a -22.1 b |
0.0 a -25.2 b |
|||
QCISD(T) | 0.0 a -14.6 b |
0.0 a -17.4 b |
0.0 a -21.8 b |
0.0 a -17.9 b |
0.0 a -14.8 b |
0.0 a -22.1 b |
0.0 a -19.4 b |
0.0 a -22.7 b |
0.0 a -20.0 b |
0.0 a -22.6 b |
|||||||||||
QCISD(T)=FULL | 0.0 a -14.1 b |
0.0 a -22.4 b |
0.0 a -21.8 b |
0.0 a -14.9 b |
0.0 a -20.2 b |
0.0 a -25.9 b |
0.0 a -18.4 b |
0.0 a -27.4 b |
0.0 a -33.9 b |
0.0 a -19.3 b |
0.0 a -25.9 b |
||||||||||
Coupled Cluster | CCD | 0.0 a -18.2 b |
0.0 a -16.2 b |
0.0 a -9.8 b |
0.0 a -15.7 b |
0.0 a -15.7 b |
0.0 a -23.3 b |
0.0 a -19.0 b |
0.0 a -19.0 b |
0.0 a -26.1 b |
0.0 a -24.6 b |
0.0 a -19.0 b |
0.0 a -16.0 b |
0.0 a -25.0 b |
0.0 a -21.0 b |
0.0 a -25.4 b |
0.0 a -21.6 b |
0.0 a -25.2 b |
|||
CCSD | 0.0 a -16.0 b |
0.0 a -16.0 b |
0.0 a -23.4 b |
0.0 a -19.4 b |
0.0 a -19.4 b |
0.0 a -25.8 b |
0.0 a -24.2 b |
0.0 a -19.2 b |
0.0 a -16.3 b |
0.0 a -24.6 b |
0.0 a -26.2 b |
0.0 a -20.9 b |
0.0 a -25.0 b |
0.0 a -26.6 b |
0.0 a -21.5 b |
0.0 a -24.9 b |
|||||
CCSD=FULL | 0.0 a -15.6 b |
0.0 a -25.7 b |
0.0 a -24.3 b |
0.0 a -19.1 b |
0.0 a -16.4 b |
0.0 a -22.8 b |
0.0 a -28.7 b |
0.0 a -20.0 b |
0.0 a -30.0 b |
0.0 a -20.8 b |
0.0 a -28.4 b |
||||||||||
CCSD(T) | 0.0 a -14.3 b |
0.0 a -14.3 b |
0.0 a -21.8 b |
0.0 a -17.2 b |
0.0 a -17.2 b |
0.0 a -23.2 b |
0.0 a -21.7 b |
0.0 a -17.7 b |
0.0 a -14.6 b |
0.0 a -22.0 b |
0.0 a -23.7 b |
0.0 a -19.2 b |
0.0 a -22.6 b |
0.0 a -24.0 b |
0.0 a -19.8 b |
0.0 a -22.5 b |
|||||
CCSD(T)=FULL | 0.0 a -13.8 b |
0.0 a -21.7 b |
0.0 a -17.5 b |
0.0 a -14.7 b |
0.0 a -20.1 b |
0.0 a -25.9 b |
0.0 a -18.2 b |
0.0 a -27.3 b |
0.0 a -33.9 b |
0.0 a -19.1 b |
0.0 a -25.8 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | 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 -58.6 b |
0.0 a -50.2 b |
0.0 a -67.1 b |
0.0 a -48.4 b |
0.0 a -58.7 b |
0.0 a -63.7 b |
0.0 a -51.5 b |
||
density functional | BLYP | 0.0 a -22.1 b |
||||||||
B1B95 | 0.0 a -27.9 b |
|||||||||
B3LYP | 0.0 a -30.0 b |
0.0 a -36.5 b |
0.0 a -30.6 b |
0.0 a -24.7 b |
0.0 a -28.0 b |
0.0 a -28.4 b |
||||
B3LYPultrafine | 0.0 a -28.4 b |
|||||||||
B3PW91 | 0.0 a -24.6 b |
|||||||||
mPW1PW91 | 0.0 a -26.0 b |
|||||||||
M06-2X | 0.0 a -34.8 b |
|||||||||
PBEPBE | 0.0 a -17.6 b |
|||||||||
PBEPBEultrafine | 0.0 a -17.6 b |
|||||||||
PBE1PBE | 0.0 a -25.6 b |
|||||||||
HSEh1PBE | 0.0 a -26.0 b |
|||||||||
TPSSh | 0.0 a -24.3 b |
|||||||||
wB97X-D | 0.0 a -32.8 b |
0.0 a -39.0 b |
0.0 a -31.0 b |
0.0 a -26.6 b |
0.0 a -29.9 b |
0.0 a -28.5 b |
||||
B97D3 | 0.0 a -24.7 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 1.3 b |
0.0 a -7.3 b |
0.0 a -5.3 b |
0.0 a -8.7 b |
0.0 a 4.8 b |
0.0 a 0.3 b |
0.0 a -11.4 b |
||
MP2=FULL | 0.0 a -10.7 b |
|||||||||
B2PLYP | 0.0 a -23.2 b |
|||||||||
B2PLYP=FULL | 0.0 a -22.9 b |
|||||||||
B2PLYP=FULLultrafine | 0.0 a -22.9 b |
|||||||||
Configuration interaction | CID | 0.0 a -32.3 b |
||||||||
CISD | 0.0 a -31.9 b |
|||||||||
Quadratic configuration interaction | QCISD | 0.0 a -25.5 b |
||||||||
QCISD(T) | 0.0 a -22.8 b |
|||||||||
QCISD(T)=FULL | 0.0 a -22.0 b |
|||||||||
Coupled Cluster | CCD | 0.0 a -25.5 b |
||||||||
CCSD | 0.0 a -25.2 b |
|||||||||
CCSD=FULL | 0.0 a -24.5 b |
|||||||||
CCSD(T) | 0.0 a -22.7 b |
|||||||||
CCSD(T)=FULL | 0.0 a -21.9 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.