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IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of CHNS
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | HSCN | 463569 | thiocyanic acid | ![]() |
|
b | HNCS | 3129906 | Isothiocyanic acid | ![]() |
composite | G2 | 0.0 a -31.0 b |
---|---|---|
G3 | 0.0 a -33.7 b |
|
G3B3 | 0.0 a -27.6 b |
|
G4 | 0.0 a -25.1 b |
|
CBS-Q | 0.0 a -34.3 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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 98.5 b |
0.0 a -62.2 b |
0.0 a -27.9 b |
0.0 a -61.1 b |
0.0 a -16.1 b |
0.0 a -17.7 b |
0.0 a -16.4 b |
0.0 a -15.7 b |
0.0 a -12.9 b |
0.0 a -19.3 b |
0.0 a -14.4 b |
0.0 a -10.6 b |
0.0 a -11.3 b |
0.0 a -13.5 b |
0.0 a -17.1 b |
0.0 a -14.4 b |
density functional | BLYP | 0.0 a 4.7 b |
0.0 a -77.1 b |
0.0 a -58.3 b |
0.0 a -78.8 b |
0.0 a -57.4 b |
0.0 a -59.6 b |
0.0 a -58.3 b |
0.0 a -57.9 b |
0.0 a -56.6 b |
0.0 a -60.1 b |
0.0 a -54.6 b |
0.0 a -54.0 b |
0.0 a -51.6 b |
0.0 a -54.0 b |
0.0 a -56.8 b |
0.0 a -54.8 b |
B1B95 | 0.0 a 18.6 b |
0.0 a -58.2 b |
0.0 a -58.2 b |
0.0 a -81.0 b |
0.0 a -52.2 b |
0.0 a -52.2 b |
0.0 a -53.4 b |
0.0 a -51.9 b |
0.0 a -50.7 b |
0.0 a -54.9 b |
0.0 a -49.8 b |
0.0 a -48.0 b |
0.0 a -47.1 b |
0.0 a -49.1 b |
0.0 a -51.6 b |
0.0 a -49.8 b |
|
B3LYP | 0.0 a 18.6 b |
0.0 a -77.4 b |
0.0 a -55.7 b |
0.0 a -78.6 b |
0.0 a -51.9 b |
0.0 a -53.9 b |
0.0 a -52.9 b |
0.0 a -51.9 b |
0.0 a -50.4 b |
0.0 a -54.8 b |
0.0 a -49.4 b |
0.0 a -48.0 b |
0.0 a -46.2 b |
0.0 a -48.7 b |
0.0 a -51.7 b |
0.0 a -49.5 b |
|
B3LYPultrafine | 0.0 a -77.3 b |
0.0 a -51.8 b |
0.0 a -53.9 b |
0.0 a -52.8 b |
0.0 a -51.8 b |
0.0 a -54.8 b |
0.0 a -49.4 b |
0.0 a -48.0 b |
0.0 a -46.1 b |
0.0 a -48.7 b |
0.0 a -51.6 b |
0.0 a -49.5 b |
|||||
B3PW91 | 0.0 a 14.4 b |
0.0 a -83.0 b |
0.0 a -61.5 b |
0.0 a -82.2 b |
0.0 a -55.8 b |
0.0 a -57.9 b |
0.0 a -56.7 b |
0.0 a -54.9 b |
0.0 a -53.8 b |
0.0 a -57.8 b |
0.0 a -52.8 b |
0.0 a -51.4 b |
0.0 a -50.5 b |
0.0 a -52.5 b |
0.0 a -54.5 b |
0.0 a -52.9 b |
|
mPW1PW91 | 0.0 a 18.2 b |
0.0 a -82.7 b |
0.0 a -60.5 b |
0.0 a -82.1 b |
0.0 a -54.3 b |
0.0 a -56.5 b |
0.0 a -55.3 b |
0.0 a -53.6 b |
0.0 a -52.4 b |
0.0 a -56.4 b |
0.0 a -51.5 b |
0.0 a -49.7 b |
0.0 a -49.0 b |
0.0 a -51.0 b |
0.0 a -53.1 b |
0.0 a -51.6 b |
|
M06-2X | 0.0 a 40.8 b |
0.0 a -69.5 b |
0.0 a -48.0 b |
0.0 a -72.9 b |
0.0 a -40.1 b |
0.0 a -42.3 b |
0.0 a -41.4 b |
0.0 a -40.2 b |
0.0 a -39.0 b |
0.0 a -44.0 b |
0.0 a -36.7 b |
0.0 a -33.8 b |
0.0 a -38.0 b |
0.0 a -39.4 b |
0.0 a -38.6 b |
||
PBEPBE | 0.0 a -2.8 b |
0.0 a -85.2 b |
0.0 a -65.4 b |
0.0 a -84.8 b |
0.0 a -63.4 b |
0.0 a -65.6 b |
0.0 a -64.2 b |
0.0 a -63.2 b |
0.0 a -62.3 b |
0.0 a -64.7 b |
0.0 a -60.0 b |
0.0 a -59.3 b |
0.0 a -57.6 b |
0.0 a -59.5 b |
0.0 a -61.4 b |
0.0 a -60.2 b |
|
PBEPBEultrafine | 0.0 a -85.1 b |
0.0 a -63.3 b |
0.0 a -65.6 b |
0.0 a -64.1 b |
0.0 a -63.2 b |
0.0 a -64.6 b |
0.0 a -60.0 b |
0.0 a -59.2 b |
0.0 a -57.5 b |
0.0 a -59.5 b |
0.0 a -61.3 b |
0.0 a -60.1 b |
|||||
PBE1PBE | 0.0 a 17.1 b |
0.0 a -60.9 b |
0.0 a -60.9 b |
0.0 a -82.7 b |
0.0 a -55.0 b |
0.0 a -55.0 b |
0.0 a -55.9 b |
0.0 a -54.4 b |
0.0 a -53.2 b |
0.0 a -56.9 b |
0.0 a -52.3 b |
0.0 a -50.4 b |
0.0 a -49.6 b |
0.0 a -51.8 b |
0.0 a -53.7 b |
0.0 a -52.4 b |
|
HSEh1PBE | 0.0 a 16.7 b |
0.0 a -83.7 b |
0.0 a -61.9 b |
0.0 a -83.2 b |
0.0 a -55.4 b |
0.0 a -57.6 b |
0.0 a -56.4 b |
0.0 a -54.8 b |
0.0 a -53.6 b |
0.0 a -57.6 b |
0.0 a -52.7 b |
0.0 a -51.0 b |
0.0 a -49.9 b |
0.0 a -52.1 b |
0.0 a -54.1 b |
0.0 a -52.7 b |
|
TPSSh | 0.0 a 16.8 b |
0.0 a -78.1 b |
0.0 a -55.5 b |
0.0 a -77.3 b |
0.0 a -53.4 b |
0.0 a -55.3 b |
0.0 a -54.2 b |
0.0 a -52.1 b |
0.0 a -50.9 b |
0.0 a -54.0 b |
0.0 a -49.7 b |
0.0 a -48.7 b |
0.0 a -47.1 b |
0.0 a -49.3 b |
0.0 a -51.0 b |
0.0 a -49.9 b |
|
wB97X-D | 0.0 a 31.9 b |
0.0 a -77.2 b |
0.0 a -53.8 b |
0.0 a -76.1 b |
0.0 a -46.1 b |
0.0 a -48.0 b |
0.0 a -46.6 b |
0.0 a -45.4 b |
0.0 a -44.0 b |
0.0 a -49.0 b |
0.0 a -43.2 b |
0.0 a -41.2 b |
0.0 a -41.3 b |
0.0 a -42.5 b |
0.0 a -45.9 b |
0.0 a -42.9 b |
|
B97D3 | 0.0 a 4.9 b |
0.0 a -79.1 b |
0.0 a -59.9 b |
0.0 a -78.7 b |
0.0 a -58.7 b |
0.0 a -61.0 b |
0.0 a -59.9 b |
0.0 a -59.0 b |
0.0 a -58.0 b |
0.0 a -60.6 b |
0.0 a -56.4 b |
0.0 a -55.1 b |
0.0 a -53.3 b |
0.0 a -55.9 b |
0.0 a -57.4 b |
0.0 a -56.4 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 | ||
Moller Plesset perturbation | MP2 | 0.0 a 105.0 b |
0.0 a -40.8 b |
0.0 a -18.3 b |
0.0 a -35.8 b |
0.0 a -31.4 b |
0.0 a -27.8 b |
0.0 a -27.1 b |
0.0 a -33.4 b |
0.0 a -20.1 b |
0.0 a -39.2 b |
0.0 a -35.0 b |
0.0 a -20.4 b |
0.0 a -21.9 b |
0.0 a -31.4 b |
0.0 a -30.8 b |
0.0 a -33.1 b |
MP2=FULL | 0.0 a 105.2 b |
0.0 a -41.0 b |
0.0 a -18.8 b |
0.0 a -35.9 b |
0.0 a -32.3 b |
0.0 a -28.3 b |
0.0 a -27.7 b |
0.0 a -34.3 b |
0.0 a -20.8 b |
0.0 a -42.7 b |
0.0 a -37.5 b |
0.0 a -20.5 b |
0.0 a -21.9 b |
0.0 a -32.4 b |
0.0 a -30.5 b |
0.0 a -33.9 b |
|
MP3 | 0.0 a -23.6 b |
0.0 a -19.8 b |
0.0 a -27.9 b |
0.0 a -12.2 b |
0.0 a -14.3 b |
0.0 a -24.7 b |
|||||||||||
MP3=FULL | 0.0 a -41.7 b |
0.0 a -20.8 b |
0.0 a -40.5 b |
0.0 a -24.1 b |
0.0 a -20.5 b |
0.0 a -20.1 b |
0.0 a -26.4 b |
0.0 a -12.6 b |
0.0 a -35.8 b |
0.0 a -29.1 b |
0.0 a -11.9 b |
0.0 a -14.1 b |
0.0 a -25.1 b |
0.0 a -23.0 b |
0.0 a -26.1 b |
||
MP4 | 0.0 a -52.3 b |
0.0 a -33.0 b |
0.0 a -21.7 b |
0.0 a -34.8 b |
0.0 a -21.2 b |
0.0 a -22.9 b |
0.0 a -31.3 b |
0.0 a -30.6 b |
0.0 a -33.0 b |
||||||||
MP4=FULL | 0.0 a -52.7 b |
0.0 a -33.9 b |
0.0 a -22.5 b |
0.0 a -36.6 b |
0.0 a -22.9 b |
0.0 a -32.1 b |
0.0 a -30.3 b |
0.0 a -33.4 b |
|||||||||
B2PLYP | 0.0 a 44.6 b |
0.0 a -67.4 b |
0.0 a -42.9 b |
0.0 a -65.4 b |
0.0 a -44.0 b |
0.0 a -44.3 b |
0.0 a -43.3 b |
0.0 a -44.9 b |
0.0 a -39.5 b |
0.0 a -47.7 b |
0.0 a -43.1 b |
0.0 a -37.9 b |
0.0 a -37.2 b |
0.0 a -41.6 b |
0.0 a -43.6 b |
0.0 a -42.7 b |
|
B2PLYP=FULL | 0.0 a 44.6 b |
0.0 a -67.4 b |
0.0 a -43.1 b |
0.0 a -65.5 b |
0.0 a -44.3 b |
0.0 a -44.4 b |
0.0 a -43.5 b |
0.0 a -45.2 b |
0.0 a -39.7 b |
0.0 a -48.5 b |
0.0 a -43.8 b |
0.0 a -37.9 b |
0.0 a -37.2 b |
0.0 a -41.8 b |
0.0 a -43.5 b |
0.0 a -42.8 b |
|
B2PLYP=FULLultrafine | 0.0 a 44.6 b |
0.0 a -44.4 b |
0.0 a -43.5 b |
0.0 a -45.2 b |
0.0 a -39.7 b |
0.0 a -48.5 b |
0.0 a -43.8 b |
0.0 a -37.9 b |
0.0 a -43.5 b |
||||||||
Configuration interaction | CID | 0.0 a -40.2 b |
0.0 a -17.2 b |
0.0 a -38.2 b |
0.0 a -19.3 b |
0.0 a -21.2 b |
0.0 a -22.7 b |
0.0 a -11.3 b |
0.0 a -20.3 b |
||||||||
CISD | 0.0 a -44.6 b |
0.0 a -19.9 b |
0.0 a -41.9 b |
0.0 a -21.1 b |
0.0 a -22.9 b |
0.0 a -23.3 b |
0.0 a -13.0 b |
0.0 a -20.9 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 | ||
Quadratic configuration interaction | QCISD | 0.0 a -39.6 b |
0.0 a -13.8 b |
0.0 a -35.6 b |
0.0 a -20.5 b |
0.0 a -17.7 b |
0.0 a -16.8 b |
0.0 a -23.1 b |
0.0 a -10.3 b |
0.0 a -27.8 b |
0.0 a -22.7 b |
0.0 a -8.6 b |
0.0 a -11.2 b |
0.0 a -19.7 b |
0.0 a -18.8 b |
0.0 a -20.8 b |
|
QCISD(T) | 0.0 a -26.2 b |
0.0 a -29.2 b |
0.0 a -29.8 b |
0.0 a -15.5 b |
0.0 a -17.4 b |
0.0 a -26.4 b |
0.0 a -25.2 b |
0.0 a -27.8 b |
|||||||||
QCISD(T)=FULL | 0.0 a -27.0 b |
0.0 a -23.7 b |
0.0 a -31.4 b |
0.0 a -17.3 b |
0.0 a -27.0 b |
0.0 a -24.8 b |
0.0 a -28.1 b |
||||||||||
Coupled Cluster | CCD | 0.0 a -29.8 b |
0.0 a -7.4 b |
0.0 a -26.6 b |
0.0 a -13.9 b |
0.0 a -11.1 b |
0.0 a -10.5 b |
0.0 a -16.7 b |
0.0 a -3.7 b |
0.0 a -24.0 b |
0.0 a -19.1 b |
0.0 a -3.0 b |
0.0 a -5.0 b |
0.0 a -16.0 b |
0.0 a -14.1 b |
0.0 a -17.3 b |
|
CCSD | 0.0 a -17.0 b |
0.0 a -14.2 b |
0.0 a -13.4 b |
0.0 a -19.9 b |
0.0 a -7.0 b |
0.0 a -25.4 b |
0.0 a -20.5 b |
0.0 a -5.6 b |
0.0 a -8.0 b |
0.0 a -17.5 b |
0.0 a -16.2 b |
||||||
CCSD=FULL | 0.0 a -17.8 b |
0.0 a -28.5 b |
0.0 a -22.2 b |
0.0 a -5.5 b |
0.0 a -8.0 b |
0.0 a -18.2 b |
0.0 a -15.8 b |
0.0 a -19.0 b |
|||||||||
CCSD(T) | 0.0 a -24.5 b |
0.0 a -22.1 b |
0.0 a -21.6 b |
0.0 a -27.5 b |
0.0 a -14.9 b |
0.0 a -33.1 b |
0.0 a -28.6 b |
0.0 a -13.9 b |
0.0 a -15.8 b |
0.0 a -25.3 b |
0.0 a -23.8 b |
0.0 a -26.7 b |
|||||
CCSD(T)=FULL | 0.0 a -25.3 b |
0.0 a -30.3 b |
0.0 a -13.8 b |
0.0 a -15.7 b |
0.0 a -25.9 b |
0.0 a -23.4 b |
0.0 a -27.0 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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -62.4 b |
0.0 a -9.1 b |
0.0 a -57.6 b |
0.0 a -9.0 b |
0.0 a -66.1 b |
0.0 a -69.0 b |
0.0 a -12.6 b |
||
density functional | BLYP | 0.0 a -53.9 b |
||||||||
B1B95 | 0.0 a -48.9 b |
|||||||||
B3LYP | 0.0 a -79.2 b |
0.0 a -49.1 b |
0.0 a -76.0 b |
0.0 a -45.0 b |
0.0 a -85.1 b |
0.0 a -87.5 b |
0.0 a -48.6 b |
|||
B3LYPultrafine | 0.0 a -48.6 b |
|||||||||
B3PW91 | 0.0 a -52.1 b |
|||||||||
mPW1PW91 | 0.0 a -50.6 b |
|||||||||
M06-2X | 0.0 a -38.0 b |
|||||||||
PBEPBE | 0.0 a -59.3 b |
|||||||||
PBEPBEultrafine | 0.0 a -59.3 b |
|||||||||
PBE1PBE | 0.0 a -51.4 b |
|||||||||
HSEh1PBE | 0.0 a -51.9 b |
|||||||||
TPSSh | 0.0 a -48.8 b |
|||||||||
wB97X-D | 0.0 a -78.3 b |
0.0 a -46.4 b |
0.0 a -73.5 b |
0.0 a -42.9 b |
0.0 a -82.6 b |
0.0 a -84.6 b |
0.0 a -42.6 b |
|||
B97D3 | 0.0 a -55.5 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a -30.6 b |
0.0 a -22.9 b |
0.0 a -27.0 b |
0.0 a -24.5 b |
0.0 a -35.6 b |
0.0 a -40.2 b |
0.0 a -31.6 b |
||
MP2=FULL | 0.0 a -33.1 b |
|||||||||
MP3 | 0.0 a -24.7 b |
|||||||||
MP3=FULL | 0.0 a -24.8 b |
|||||||||
MP4 | 0.0 a -31.3 b |
|||||||||
MP4=FULL | 0.0 a -32.0 b |
|||||||||
B2PLYP | 0.0 a -41.4 b |
|||||||||
B2PLYP=FULL | 0.0 a -41.8 b |
|||||||||
B2PLYP=FULLultrafine | 0.0 a -41.8 b |
|||||||||
Configuration interaction | CID | 0.0 a -19.9 b |
||||||||
CISD | 0.0 a -20.5 b |
|||||||||
Quadratic configuration interaction | QCISD | 0.0 a -19.4 b |
||||||||
QCISD(T) | 0.0 a -26.3 b |
|||||||||
QCISD(T)=FULL | 0.0 a -26.9 b |
|||||||||
Coupled Cluster | CCD | 0.0 a -15.9 b |
||||||||
CCSD | 0.0 a -17.2 b |
|||||||||
CCSD=FULL | 0.0 a -17.7 b |
|||||||||
CCSD(T) | 0.0 a -25.2 b |
|||||||||
CCSD(T)=FULL | 0.0 a -25.8 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.