IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of FNS
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | FNS | 13537387 | Thionitrosyl fluoride | ||
b | FSN | 18820638 | Thiazyl fluoride |
composite | G2 | 0.0 a -157.0 b |
---|---|---|
G3 | 0.0 a -161.0 b |
|
G3B3 | 0.0 a -160.0 b |
|
G4 | 0.0 a -167.1 b |
|
CBS-Q | 0.0 a -161.2 b |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 92.6 b |
0.0 a 7.7 b |
0.0 a -136.1 b |
0.0 a -18.0 b |
0.0 a -132.0 b |
0.0 a -132.0 b |
0.0 a -138.2 b |
0.0 a -120.6 b |
0.0 a -120.6 b |
0.0 a -156.9 b |
0.0 a -126.4 b |
0.0 a -113.3 b |
0.0 a -157.6 b |
0.0 a -171.6 b |
0.0 a -129.4 b |
0.0 a -160.6 b |
0.0 a -171.9 b |
0.0 a -141.6 b |
0.0 a -174.8 b |
0.0 a -119.2 b |
0.0 a -173.7 b |
density functional | LSDA | 0.0 a 136.9 b |
0.0 a -106.4 b |
0.0 a -4.4 b |
0.0 a -105.2 b |
0.0 a -105.2 b |
0.0 a -112.2 b |
0.0 a -109.8 b |
0.0 a -109.8 b |
0.0 a -129.8 b |
0.0 a -110.6 b |
0.0 a -91.4 b |
0.0 a -132.2 b |
0.0 a -107.0 b |
0.0 a -133.9 b |
0.0 a -121.1 b |
0.0 a -150.7 b |
0.0 a -97.2 b |
0.0 a -148.4 b |
|||
BLYP | 0.0 a 119.3 b |
0.0 a 24.1 b |
0.0 a -90.1 b |
0.0 a -7.3 b |
0.0 a -101.0 b |
0.0 a -101.0 b |
0.0 a -107.1 b |
0.0 a -104.6 b |
0.0 a -104.6 b |
0.0 a -122.2 b |
0.0 a -105.4 b |
0.0 a -89.0 b |
0.0 a -125.7 b |
0.0 a -104.8 b |
0.0 a -127.3 b |
0.0 a -113.8 b |
0.0 a -140.8 b |
0.0 a -94.0 b |
0.0 a -139.4 b |
|||
B1B95 | 0.0 a 141.2 b |
0.0 a -114.8 b |
0.0 a -2.4 b |
0.0 a -115.9 b |
0.0 a -115.9 b |
0.0 a -123.3 b |
0.0 a -115.0 b |
0.0 a -115.0 b |
0.0 a -139.5 b |
0.0 a -118.6 b |
0.0 a -102.3 b |
0.0 a -142.0 b |
0.0 a -118.6 b |
0.0 a -144.3 b |
0.0 a -130.3 b |
0.0 a -159.1 b |
0.0 a -108.5 b |
0.0 a -157.9 b |
||||
B3LYP | 0.0 a 135.1 b |
0.0 a 29.9 b |
0.0 a -102.8 b |
0.0 a -2.7 b |
0.0 a -109.1 b |
0.0 a -109.1 b |
0.0 a -117.2 b |
0.0 a -110.9 b |
0.0 a -110.9 b |
0.0 a -132.7 b |
0.0 a -113.6 b |
0.0 a -95.4 b |
0.0 a -136.6 b |
0.0 a -148.4 b |
0.0 a -113.0 b |
0.0 a -139.2 b |
0.0 a -148.5 b |
0.0 a -123.0 b |
0.0 a -153.5 b |
0.0 a -101.0 b |
0.0 a -151.9 b |
|
B3LYPultrafine | 0.0 a 30.0 b |
0.0 a -109.1 b |
0.0 a -109.1 b |
0.0 a -117.2 b |
0.0 a -110.9 b |
0.0 a -113.5 b |
0.0 a -95.3 b |
0.0 a -136.6 b |
0.0 a -112.9 b |
0.0 a -139.1 b |
0.0 a -122.9 b |
0.0 a -153.5 b |
0.0 a -100.9 b |
0.0 a -151.9 b |
||||||||
B3PW91 | 0.0 a 139.6 b |
0.0 a 28.8 b |
0.0 a -108.8 b |
0.0 a -2.5 b |
0.0 a -110.8 b |
0.0 a -110.8 b |
0.0 a -118.1 b |
0.0 a -111.5 b |
0.0 a -111.5 b |
0.0 a -135.0 b |
0.0 a -113.9 b |
0.0 a -98.0 b |
0.0 a -137.3 b |
0.0 a -114.0 b |
0.0 a -139.5 b |
0.0 a -126.2 b |
0.0 a -154.6 b |
0.0 a -103.9 b |
0.0 a -152.9 b |
|||
mPW1PW91 | 0.0 a 141.9 b |
0.0 a 30.0 b |
0.0 a -111.8 b |
0.0 a -0.9 b |
0.0 a -111.9 b |
0.0 a -111.9 b |
0.0 a -119.4 b |
0.0 a -111.2 b |
0.0 a -111.2 b |
0.0 a -136.4 b |
0.0 a -114.6 b |
0.0 a -98.8 b |
0.0 a -138.4 b |
0.0 a -115.1 b |
0.0 a -140.8 b |
0.0 a -127.4 b |
0.0 a -156.1 b |
0.0 a -104.8 b |
0.0 a -154.3 b |
|||
M06-2X | 0.0 a 147.3 b |
0.0 a 35.1 b |
0.0 a -113.2 b |
0.0 a 8.0 b |
0.0 a -112.1 b |
0.0 a -112.1 b |
0.0 a -120.2 b |
0.0 a -111.0 b |
0.0 a -111.0 b |
0.0 a -138.3 b |
0.0 a -116.2 b |
0.0 a -98.2 b |
0.0 a -142.9 b |
0.0 a -116.5 b |
0.0 a -146.0 b |
0.0 a -126.2 b |
0.0 a -159.5 b |
0.0 a -104.3 b |
0.0 a -158.2 b |
|||
PBEPBE | 0.0 a 124.8 b |
0.0 a 24.5 b |
0.0 a -97.9 b |
0.0 a -6.3 b |
0.0 a -103.7 b |
0.0 a -103.7 b |
0.0 a -110.1 b |
0.0 a -105.7 b |
0.0 a -105.7 b |
0.0 a -125.4 b |
0.0 a -107.7 b |
0.0 a -92.4 b |
0.0 a -127.8 b |
0.0 a -107.6 b |
0.0 a -129.5 b |
0.0 a -118.3 b |
0.0 a -143.8 b |
0.0 a -97.9 b |
0.0 a -142.1 b |
|||
PBEPBEultrafine | 0.0 a 24.6 b |
0.0 a -103.7 b |
0.0 a -103.7 b |
0.0 a -110.1 b |
0.0 a -105.7 b |
0.0 a -107.7 b |
0.0 a -92.3 b |
0.0 a -127.8 b |
0.0 a -107.6 b |
0.0 a -129.5 b |
0.0 a -118.2 b |
0.0 a -143.8 b |
0.0 a -97.8 b |
0.0 a -142.1 b |
||||||||
PBE1PBE | 0.0 a 144.3 b |
0.0 a -111.3 b |
0.0 a 0.2 b |
0.0 a -111.3 b |
0.0 a -111.3 b |
0.0 a -118.9 b |
0.0 a -110.3 b |
0.0 a -110.3 b |
0.0 a -135.5 b |
0.0 a -114.0 b |
0.0 a -98.0 b |
0.0 a -137.7 b |
0.0 a -114.4 b |
0.0 a -140.0 b |
0.0 a -126.6 b |
0.0 a -155.3 b |
0.0 a -104.1 b |
0.0 a -153.5 b |
||||
HSEh1PBE | 0.0 a 142.7 b |
0.0 a 30.4 b |
0.0 a -111.2 b |
0.0 a -1.0 b |
0.0 a -111.7 b |
0.0 a -111.7 b |
0.0 a -119.4 b |
0.0 a -111.3 b |
0.0 a -111.3 b |
0.0 a -135.8 b |
0.0 a -114.7 b |
0.0 a -98.4 b |
0.0 a -138.2 b |
0.0 a -114.8 b |
0.0 a -140.5 b |
0.0 a -126.9 b |
0.0 a -155.7 b |
0.0 a -104.4 b |
0.0 a -154.0 b |
|||
TPSSh | 0.0 a 134.6 b |
0.0 a 30.0 b |
0.0 a -101.3 b |
0.0 a -0.4 b |
0.0 a -106.9 b |
0.0 a -106.9 b |
0.0 a -113.3 b |
0.0 a -106.9 b |
0.0 a -106.9 b |
0.0 a -130.4 b |
0.0 a -109.5 b |
0.0 a -95.0 b |
0.0 a -131.9 b |
0.0 a -143.7 b |
0.0 a -110.6 b |
0.0 a -134.0 b |
0.0 a -143.8 b |
0.0 a -121.6 b |
0.0 a -148.2 b |
0.0 a -100.9 b |
0.0 a -146.9 b |
|
wB97X-D | 0.0 a 146.1 b |
0.0 a 32.9 b |
0.0 a -111.1 b |
0.0 a 1.7 b |
0.0 a -111.5 b |
0.0 a -111.5 b |
0.0 a -120.0 b |
0.0 a -111.6 b |
0.0 a -111.6 b |
0.0 a -136.6 b |
0.0 a -114.6 b |
0.0 a -97.6 b |
0.0 a -139.4 b |
0.0 a -151.0 b |
0.0 a -114.8 b |
0.0 a -142.1 b |
0.0 a -151.3 b |
0.0 a -126.8 b |
0.0 a -157.4 b |
0.0 a -103.8 b |
0.0 a -155.6 b |
|
B97D3 | 0.0 a 121.8 b |
0.0 a 20.0 b |
0.0 a -99.6 b |
0.0 a -8.3 b |
0.0 a -105.3 b |
0.0 a -105.3 b |
0.0 a -110.8 b |
0.0 a -106.9 b |
0.0 a -106.9 b |
0.0 a -127.4 b |
0.0 a -108.4 b |
0.0 a -94.3 b |
0.0 a -129.5 b |
0.0 a -140.4 b |
0.0 a -108.4 b |
0.0 a -131.3 b |
0.0 a -140.1 b |
0.0 a -119.9 b |
0.0 a -145.6 b |
0.0 a -99.9 b |
0.0 a -144.1 b |
|
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 226.2 b |
0.0 a 77.9 b |
0.0 a -94.7 b |
0.0 a 26.9 b |
0.0 a -121.0 b |
0.0 a -121.0 b |
0.0 a -131.2 b |
0.0 a -114.6 b |
0.0 a -114.6 b |
0.0 a -144.6 b |
0.0 a -116.0 b |
0.0 a -96.1 b |
0.0 a -144.1 b |
0.0 a -162.0 b |
0.0 a -124.2 b |
0.0 a -149.8 b |
0.0 a -163.0 b |
0.0 a -125.0 b |
0.0 a -161.6 b |
0.0 a -101.7 b |
0.0 a -160.7 b |
MP2=FULL | 0.0 a 225.7 b |
0.0 a 77.7 b |
0.0 a -95.4 b |
0.0 a 26.6 b |
0.0 a -123.4 b |
0.0 a -123.4 b |
0.0 a -133.1 b |
0.0 a -115.1 b |
0.0 a -115.1 b |
0.0 a -149.8 b |
0.0 a -117.3 b |
0.0 a -97.3 b |
0.0 a -147.7 b |
0.0 a -164.1 b |
0.0 a -126.1 b |
0.0 a -154.1 b |
0.0 a -165.2 b |
0.0 a -124.7 b |
0.0 a -164.4 b |
0.0 a -101.5 b |
0.0 a -160.3 b |
|
MP3 | 0.0 a -110.8 b |
0.0 a -118.9 b |
0.0 a -97.8 b |
0.0 a -82.4 b |
0.0 a -130.7 b |
0.0 a -110.6 b |
0.0 a -147.9 b |
0.0 a -88.0 b |
0.0 a -147.0 b |
|||||||||||||
MP3=FULL | 0.0 a 69.1 b |
0.0 a -83.9 b |
0.0 a 29.1 b |
0.0 a -113.4 b |
0.0 a -113.4 b |
0.0 a -121.1 b |
0.0 a -98.4 b |
0.0 a -98.4 b |
0.0 a -137.5 b |
0.0 a -99.3 b |
0.0 a -83.8 b |
0.0 a -134.4 b |
0.0 a -110.4 b |
0.0 a -140.3 b |
0.0 a -111.9 b |
0.0 a -151.7 b |
0.0 a -88.7 b |
0.0 a -147.9 b |
||||
MP4 | 0.0 a 62.6 b |
0.0 a -115.5 b |
0.0 a -108.4 b |
0.0 a -108.3 b |
0.0 a -92.0 b |
0.0 a -133.6 b |
0.0 a -117.7 b |
0.0 a -138.6 b |
0.0 a -117.5 b |
0.0 a -149.2 b |
0.0 a -96.8 b |
0.0 a -148.3 b |
||||||||||
MP4=FULL | 0.0 a 62.5 b |
0.0 a -118.0 b |
0.0 a -109.3 b |
0.0 a -93.3 b |
0.0 a -137.5 b |
0.0 a -119.0 b |
0.0 a -143.2 b |
0.0 a -118.7 b |
0.0 a -153.2 b |
0.0 a -97.5 b |
0.0 a -149.2 b |
|||||||||||
B2PLYP | 0.0 a 153.9 b |
0.0 a 30.5 b |
0.0 a -109.0 b |
0.0 a -9.6 b |
0.0 a -120.3 b |
0.0 a -120.3 b |
0.0 a -128.0 b |
0.0 a -118.5 b |
0.0 a -118.5 b |
0.0 a -142.3 b |
0.0 a -120.7 b |
0.0 a -103.2 b |
0.0 a -144.3 b |
0.0 a -123.0 b |
0.0 a -147.5 b |
0.0 a -129.8 b |
0.0 a -160.6 b |
0.0 a -108.5 b |
0.0 a -159.2 b |
|||
B2PLYP=FULL | 0.0 a 153.8 b |
0.0 a 30.5 b |
0.0 a -109.2 b |
0.0 a -9.6 b |
0.0 a -121.0 b |
0.0 a -121.0 b |
0.0 a -128.6 b |
0.0 a -118.6 b |
0.0 a -118.6 b |
0.0 a -143.8 b |
0.0 a -121.1 b |
0.0 a -103.5 b |
0.0 a -145.2 b |
0.0 a -123.5 b |
0.0 a -148.6 b |
0.0 a -129.7 b |
0.0 a -161.3 b |
0.0 a -108.5 b |
0.0 a -159.1 b |
|||
B2PLYP=FULLultrafine | 0.0 a 153.8 b |
0.0 a 30.5 b |
0.0 a -109.1 b |
0.0 a -9.6 b |
0.0 a -120.9 b |
0.0 a -128.6 b |
0.0 a -118.6 b |
0.0 a -118.6 b |
0.0 a -143.8 b |
0.0 a -121.1 b |
0.0 a -123.5 b |
0.0 a -129.6 b |
0.0 a -161.3 b |
0.0 a -108.4 b |
0.0 a -159.1 b |
|||||||
Configuration interaction | CID | 0.0 a 56.4 b |
0.0 a -98.6 b |
0.0 a 17.6 b |
0.0 a -120.8 b |
0.0 a -108.8 b |
0.0 a -124.0 b |
0.0 a -163.4 b |
0.0 a -101.2 b |
0.0 a -162.6 b |
||||||||||||
CISD | 0.0 a 43.2 b |
0.0 a -104.0 b |
0.0 a 4.0 b |
0.0 a -123.8 b |
0.0 a -111.5 b |
0.0 a -126.6 b |
0.0 a -164.8 b |
0.0 a -104.2 b |
0.0 a -164.0 b |
|||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 18.5 b |
0.0 a -101.2 b |
0.0 a -28.0 b |
0.0 a -126.0 b |
0.0 a -126.0 b |
0.0 a -133.0 b |
0.0 a -114.4 b |
0.0 a -114.4 b |
0.0 a -143.9 b |
0.0 a -115.3 b |
0.0 a -100.7 b |
0.0 a -143.0 b |
0.0 a -125.1 b |
0.0 a -147.9 b |
0.0 a -125.1 b |
0.0 a -158.5 b |
0.0 a -105.5 b |
0.0 a -157.6 b |
|||
QCISD(T) | 0.0 a -121.3 b |
0.0 a -111.5 b |
0.0 a -112.2 b |
0.0 a -97.5 b |
0.0 a -137.9 b |
0.0 a -121.5 b |
0.0 a -142.9 b |
0.0 a -121.1 b |
0.0 a -152.8 b |
0.0 a -102.0 b |
0.0 a -152.0 b |
|||||||||||
QCISD(T)=FULL | 0.0 a -123.8 b |
0.0 a -130.3 b |
0.0 a -98.7 b |
0.0 a -141.7 b |
0.0 a -157.5 b |
0.0 a -123.6 b |
0.0 a -147.2 b |
0.0 a -158.4 b |
0.0 a -122.3 b |
0.0 a -156.6 b |
0.0 a -102.7 b |
0.0 a -152.9 b |
||||||||||
Coupled Cluster | CCD | 0.0 a 72.1 b |
0.0 a -82.7 b |
0.0 a 30.2 b |
0.0 a -112.1 b |
0.0 a -112.1 b |
0.0 a -121.0 b |
0.0 a -100.7 b |
0.0 a -100.7 b |
0.0 a -133.4 b |
0.0 a -101.1 b |
0.0 a -84.8 b |
0.0 a -133.0 b |
0.0 a -111.3 b |
0.0 a -138.5 b |
0.0 a -112.9 b |
0.0 a -150.1 b |
0.0 a -90.5 b |
0.0 a -149.3 b |
|||
CCSD | 0.0 a -123.1 b |
0.0 a -141.3 b |
0.0 a -112.2 b |
0.0 a -97.0 b |
0.0 a -140.7 b |
0.0 a -158.3 b |
0.0 a -122.0 b |
0.0 a -145.8 b |
0.0 a -159.3 b |
0.0 a -122.4 b |
0.0 a -156.7 b |
0.0 a -102.0 b |
0.0 a -155.9 b |
|||||||||
CCSD=FULL | 0.0 a -125.7 b |
0.0 a -147.3 b |
0.0 a -113.8 b |
0.0 a -98.3 b |
0.0 a -144.5 b |
0.0 a -161.2 b |
0.0 a -124.2 b |
0.0 a -150.2 b |
0.0 a -123.5 b |
0.0 a -160.4 b |
0.0 a -102.7 b |
0.0 a -156.8 b |
||||||||||
CCSD(T) | 0.0 a -120.6 b |
0.0 a -120.6 b |
0.0 a -128.2 b |
0.0 a -110.6 b |
0.0 a -110.6 b |
0.0 a -138.2 b |
0.0 a -111.4 b |
0.0 a -96.3 b |
0.0 a -137.2 b |
0.0 a -154.3 b |
0.0 a -121.0 b |
0.0 a -142.4 b |
0.0 a -155.2 b |
0.0 a -120.4 b |
0.0 a -152.3 b |
0.0 a -100.9 b |
0.0 a -151.5 b |
|||||
CCSD(T)=FULL | 0.0 a -123.2 b |
0.0 a -113.0 b |
0.0 a -97.5 b |
0.0 a -141.0 b |
0.0 a -157.1 b |
0.0 a -123.1 b |
0.0 a -146.8 b |
0.0 a -158.0 b |
0.0 a -121.5 b |
0.0 a -156.2 b |
0.0 a -101.6 b |
0.0 a -152.4 b |
||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -1.2 b |
0.0 a -121.3 b |
0.0 a -8.1 b |
0.0 a -126.4 b |
0.0 a -5.2 b |
0.0 a -9.0 b |
|||
density functional | B3LYP | 0.0 a -0.1 b |
0.0 a -109.9 b |
0.0 a -7.1 b |
0.0 a -113.4 b |
0.0 a 2.0 b |
0.0 a -1.8 b |
|||
wB97X-D | 0.0 a 5.2 b |
0.0 a -113.0 b |
0.0 a -3.0 b |
0.0 a -117.4 b |
0.0 a 7.0 b |
0.0 a 6.1 b |
||||
Moller Plesset perturbation | MP2 | 0.0 a 17.1 b |
0.0 a -108.0 b |
0.0 a 5.0 b |
0.0 a -115.2 b |
0.0 a 19.4 b |
0.0 a 10.2 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.