Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | NCNH3+ | 9000800 | Cyanamide, protonated | ||
b | HNCNH2+ | 9000801 | diiminomethane, protonated | ||
c | NH3CN+ | 9000922 | cyanamide, amine protonated | ||
d | NH2CNH+ | 53768404 | cyanamide, cn protonated |
composite | G1 | 0.0 a -120.4 b |
---|---|---|
G2MP2 | 0.0 a -120.5 b |
|
G2 | 0.0 a -120.9 b |
|
G3 | 0.0 a -124.7 b |
|
G3B3 | 0.0 a -118.5 b |
|
G4 | 0.0 a -118.2 b |
|
CBS-Q | 0.0 a -125.5 b 0.2 c -125.5 d |
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 -29.1 b 0.0 c -29.1 d |
0.0 a -128.2 b 0.0 c -128.2 d |
0.0 a -128.2 b 0.0 c -128.2 d |
0.0 a -134.4 b -0.0 c -134.4 d |
0.0 a -122.4 b -0.0 c -122.4 d |
0.0 a -127.5 b -0.0 c -127.5 d |
0.0 a -126.0 b -0.0 c -126.1 d |
0.0 a -119.0 b -0.0 c -119.1 d |
0.0 a -126.4 b -0.0 c -126.5 d |
0.0 a -133.6 b -0.0 c -133.6 d |
NC NC |
0.0 a -124.5 b -0.0 c -124.5 d |
0.0 a -120.8 b -0.0 c -120.9 d |
0.0 a -131.0 b -0.0 c -131.1 d |
NC NC NC |
0.0 a -123.6 b -0.0 c -123.6 d |
0.0 a -131.1 b -0.0 c -131.1 d |
NC NC NC |
NC NC |
0.0 a -131.1 b -0.0 c -131.1 d |
density functional | LSDA | 0.0 a -59.0 b |
0.0 a -138.9 b |
0.0 a -138.9 b |
0.0 a -146.4 b |
0.0 a -136.5 b |
0.0 a -141.9 b |
0.0 a -141.2 b |
0.0 a -138.7 b |
0.0 a -147.3 b |
0.0 a -150.9 b |
0.0 a -146.4 b |
0.0 a -140.1 b |
0.0 a -149.5 b |
0.0 a -142.9 b |
0.0 a -149.2 b |
|||||
BLYP | 0.0 a -37.2 b 0.0 c |
0.0 a -115.1 b 0.0 c -115.1 d |
0.0 a -115.1 b 0.0 c -115.1 d |
0.0 a -124.9 b 0.0 c |
0.0 a -117.9 b 0.0 c |
0.0 a -122.9 b 0.0 c |
0.0 a -122.5 b 0.0 c |
0.0 a -119.2 b 0.0 c |
0.0 a -126.6 b 0.0 c |
0.0 a -130.5 b 0.0 c |
0.0 a -126.6 b 0.0 c |
0.0 a -120.8 b 0.0 c |
0.0 a -130.2 b 0.0 c |
0.0 a -124.9 b 0.0 c |
0.0 a -130.5 b 0.0 c |
||||||
B1B95 | 0.0 a -34.7 b -0.0 c |
0.0 a -123.9 b 0.0 c -123.9 d |
0.0 a -123.9 b 0.0 c -123.9 d |
0.0 a -130.9 b 0.0 c -130.9 d |
0.0 a -122.2 b 0.0 c |
0.0 a -122.2 b 0.0 c |
0.0 a -126.5 b 0.0 c |
0.0 a -121.8 b 0.0 c |
0.0 a -130.2 b 0.0 c |
0.0 a -135.7 b 0.0 c |
0.0 a -129.7 b 0.0 c |
0.0 a -124.1 b 0.0 c |
0.0 a -133.8 b 0.0 c |
0.0 a -127.1 b 0.0 c |
0.0 a -133.9 b 0.0 c |
||||||
B3LYP | 0.0 a -35.7 b 0.0 c |
0.0 a -121.7 b 0.0 c -121.7 d |
0.0 a -121.7 b 0.0 c -121.7 d |
0.0 a -130.3 b 0.0 c -130.3 d |
0.0 a -121.0 b 0.0 c |
0.0 a -126.2 b 0.0 c |
0.0 a -125.6 b 0.0 c |
0.0 a -121.6 b 0.0 c |
0.0 a -129.5 b 0.0 c |
0.0 a -134.3 b 0.0 c |
0.0 a -129.5 b 0.0 c |
0.0 a -122.9 b 0.0 c |
0.0 a -133.3 b 0.0 c |
NC NC |
0.0 a -126.9 b 0.0 c |
0.0 a -133.4 b 0.0 c |
NC NC |
||||
B3LYPultrafine | 0.0 a -121.7 b 0.0 c -121.7 d |
0.0 a -121.0 b 0.0 c |
0.0 a -126.2 b 0.0 c |
0.0 a -125.6 b 0.0 c |
0.0 a -121.6 b 0.0 c |
0.0 a -129.5 b 0.0 c |
0.0 a -122.9 b 0.0 c |
0.0 a -133.3 b 0.0 c |
0.0 a -126.9 b 0.0 c |
0.0 a -133.5 b 0.0 c |
|||||||||||
B3PW91 | 0.0 a -36.4 b -0.0 c |
0.0 a -124.6 b 0.0 c -124.6 d |
0.0 a -124.6 b 0.0 c -124.6 d |
0.0 a -131.2 b 0.0 c -131.2 d |
0.0 a -123.1 b 0.0 c |
0.0 a -128.5 b 0.0 c |
0.0 a -127.4 b 0.0 c |
0.0 a -123.8 b 0.0 c |
0.0 a -131.9 b 0.0 c |
0.0 a -135.6 b 0.0 c |
0.0 a -130.7 b 0.0 c |
0.0 a -125.6 b 0.0 c |
0.0 a -134.8 b 0.0 c |
0.0 a -128.3 b 0.0 c |
0.0 a -134.8 b 0.0 c |
||||||
mPW1PW91 | 0.0 a -35.5 b -0.0 c |
0.0 a -125.2 b 0.0 c -125.2 d |
0.0 a -125.2 b 0.0 c -125.2 d |
0.0 a -131.6 b 0.0 c -131.6 d |
0.0 a -123.4 b 0.0 c |
0.0 a -128.8 b 0.0 c |
0.0 a -127.7 b 0.0 c |
0.0 a -123.7 b 0.0 c |
0.0 a -132.1 b 0.0 c |
0.0 a -136.0 b 0.0 c |
0.0 a -130.8 b 0.0 c |
0.0 a -125.8 b 0.0 c |
0.0 a -134.9 b 0.0 c |
0.0 a -128.3 b 0.0 c |
0.0 a -134.9 b 0.0 c |
||||||
M06-2X | 0.0 a -30.5 b -0.0 c |
0.0 a -117.1 b 0.0 c -117.1 d |
0.0 a -117.1 b 0.0 c -117.1 d |
0.0 a -123.7 b 0.0 c -123.7 d |
0.0 a 0.0 c |
0.0 a -119.6 b 0.0 c |
0.0 a 0.0 c |
0.0 a -114.2 b 0.0 c |
0.0 a -123.1 b 0.0 c -123.1 d |
0.0 a -128.3 b 0.0 c -128.4 d |
0.0 a -122.1 b 0.0 c -122.1 d |
0.0 a -115.2 b 0.0 c |
0.0 a -128.4 b 0.0 c |
0.0 a -118.0 b 0.0 c |
0.0 a 0.0 c |
||||||
PBEPBE | 0.0 a -40.4 b 0.0 c |
0.0 a -118.8 b 0.0 c -118.8 d |
0.0 a -118.8 b 0.0 c -118.8 d |
0.0 a -127.4 b 0.0 c |
0.0 a -121.0 b 0.0 c |
0.0 a -126.3 b 0.0 c |
0.0 a -125.5 b 0.0 c |
0.0 a -122.0 b 0.0 c |
0.0 a -129.8 b 0.0 c |
0.0 a -132.8 b 0.0 c |
NC NC |
0.0 a -129.2 b 0.0 c |
0.0 a -124.7 b 0.0 c |
0.0 a -132.8 b 0.0 c |
0.0 a -127.6 b 0.0 c |
0.0 a -133.1 b 0.0 c |
|||||
PBEPBEultrafine | 0.0 a -118.8 b 0.0 c -118.8 d |
0.0 a -121.0 b 0.0 c |
0.0 a -126.3 b 0.0 c |
0.0 a -125.5 b 0.0 c |
0.0 a -122.0 b 0.0 c |
0.0 a -129.2 b 0.0 c |
0.0 a -124.6 b 0.0 c |
0.0 a -132.8 b 0.0 c |
0.0 a -127.5 b 0.0 c |
0.0 a -133.1 b 0.0 c |
|||||||||||
PBE1PBE | 0.0 a -36.0 b -0.0 c |
0.0 a -124.7 b 0.0 c -124.7 d |
0.0 a -124.7 b 0.0 c -124.7 d |
0.0 a -131.4 b 0.0 c -131.4 d |
0.0 a -123.2 b 0.0 c |
0.0 a -123.2 b 0.0 c |
0.0 a -127.6 b 0.0 c |
0.0 a -123.3 b 0.0 c |
0.0 a -131.7 b 0.0 c |
0.0 a -135.7 b 0.0 c |
0.0 a -130.7 b 0.0 c |
0.0 a -125.7 b 0.0 c |
0.0 a -134.7 b 0.0 c |
0.0 a -128.2 b 0.0 c |
0.0 a -134.9 b 0.0 c |
||||||
HSEh1PBE | 0.0 a -35.9 b -0.0 c |
0.0 a -125.9 b 0.0 c -125.9 d |
0.0 a -125.9 b 0.0 c -125.9 d |
0.0 a -132.3 b 0.0 c -132.3 d |
0.0 a -123.8 b 0.0 c |
0.0 a -129.3 b 0.0 c |
0.0 a -128.3 b 0.0 c |
0.0 a -124.0 b 0.0 c |
0.0 a -132.4 b 0.0 c |
0.0 a -136.7 b 0.0 c |
0.0 a -131.7 b 0.0 c |
0.0 a -126.1 b 0.0 c |
0.0 a -135.6 b 0.0 c |
0.0 a -128.9 b 0.0 c |
0.0 a -135.7 b 0.0 c |
||||||
TPSSh | NC NC |
0.0 a -116.4 b 0.0 c -116.4 d |
0.0 a -116.4 b 0.0 c -116.4 d |
0.0 a -125.1 b 0.0 c -125.1 d |
0.0 a -118.3 b 0.0 c -119.9 d |
0.0 a -123.3 b 0.0 c |
0.0 a -122.4 b 0.0 c |
0.0 a -118.4 b 0.0 c |
NC NC |
NC NC |
0.0 a -124.9 b 0.0 c |
0.0 a -120.1 b 0.0 c -121.2 d |
0.0 a -128.8 b 0.0 c |
NC NC |
0.0 a -122.8 b 0.0 c |
0.0 a -129.0 b 0.0 c |
NC NC |
||||
wB97X-D | 0.0 a -29.9 b -0.0 c |
0.0 a -123.7 b 0.0 c -123.7 d |
0.0 a -123.7 b 0.0 c -123.7 d |
0.0 a -128.8 b 0.0 c -128.8 d |
0.0 a -120.3 b 0.0 c |
0.0 a -125.5 b 0.0 c |
0.0 a -124.3 b 0.0 c |
0.0 a -121.1 b 0.0 c |
0.0 a -129.5 b 0.0 c |
0.0 a -134.1 b 0.0 c |
0.0 a -127.7 b 0.0 c |
0.0 a -122.2 b 0.0 c |
0.0 a -131.6 b 0.0 c |
NC NC |
0.0 a -124.9 b 0.0 c |
0.0 a -131.3 b 0.0 c |
NC NC |
||||
B97D3 | NC NC |
NC NC |
0.0 a -131.2 b 0.0 c |
||||||||||||||||||
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 59.1 b 0.0 c |
0.0 a -77.8 b 0.0 c -77.8 d |
0.0 a -77.8 b 0.0 c -77.8 d |
0.0 a -80.8 b 0.0 c |
0.0 a -88.9 b 0.0 c |
0.0 a -92.5 b 0.0 c |
0.0 a -92.2 b 0.0 c |
0.0 a -88.1 b 0.0 c |
0.0 a -96.3 b 0.0 c |
0.0 a -108.4 b 0.0 c |
0.0 a -95.1 b 0.0 c |
0.0 a -87.5 b 0.0 c |
0.0 a -105.3 b -0.0 c |
NC NC |
0.0 a -93.1 b 0.0 c |
0.0 a -105.4 b 0.0 c |
||||
MP2=FULL | 0.0 a 59.0 b 0.0 c |
0.0 a -78.0 b 0.0 c -78.0 d |
0.0 a -78.0 b 0.0 c -78.0 d |
0.0 a -81.0 b 0.0 c |
0.0 a -90.9 b 0.0 c |
0.0 a -94.3 b 0.0 c |
0.0 a -93.8 b 0.0 c |
0.0 a -89.5 b 0.0 c |
0.0 a -98.2 b 0.0 c |
0.0 a -111.6 b 0.0 c -111.6 d |
NC NC |
0.0 a -96.1 b 0.0 c |
0.0 a -88.6 b 0.0 c |
0.0 a -111.0 b 0.0 c -111.0 d |
NC NC |
0.0 a -94.2 b 0.0 c |
0.0 a -110.8 b 0.0 c |
NC NC |
|||
MP3 | 0.0 a -100.2 b 0.0 c |
0.0 a -102.6 b 0.0 c |
NC NC |
0.0 a -104.0 b 0.0 c |
0.0 a -97.5 b 0.0 c |
0.0 a 0.0 c |
|||||||||||||||
MP3=FULL | 0.0 a -94.9 b 0.0 c -94.9 d |
0.0 a -94.9 b 0.0 c -94.9 d |
0.0 a -104.1 b 0.0 c -104.0 d |
0.0 a -101.7 b 0.0 c -101.7 d |
0.0 a -105.0 b 0.0 c |
0.0 a -104.6 b 0.0 c |
0.0 a -99.5 b 0.0 c |
0.0 a -107.6 b 0.0 c -107.6 d |
0.0 a -120.8 b 0.0 c -120.8 d |
NC NC |
0.0 a -104.9 b 0.0 c |
0.0 a -98.4 b 0.0 c |
0.0 a -120.4 b 0.0 c -120.5 d |
0.0 a -104.0 b -0.0 c |
0.0 a -121.0 b 0.0 c |
||||||
MP4 | 0.0 a -86.5 b -0.0 c -86.5 d |
0.0 a -87.7 b 0.0 c |
0.0 a -93.1 b -0.0 c |
0.0 a -92.8 b -0.0 c |
0.0 a -87.0 b 0.0 c |
0.0 a -102.3 b -0.0 c |
0.0 a -94.3 b 0.0 c |
0.0 a -102.9 b -0.0 c |
|||||||||||||
MP4=FULL | 0.0 a -86.8 b -0.0 c -86.8 d |
0.0 a -89.1 b 0.0 c |
0.0 a -94.6 b -0.0 c |
0.0 a -88.0 b -0.0 c |
0.0 a -108.0 b -0.0 c |
0.0 a -94.0 b -0.0 c |
0.0 a -108.0 b -0.0 c |
||||||||||||||
B2PLYP | 0.0 a -4.8 b 0.0 c |
0.0 a -106.7 b 0.0 c -106.7 d |
0.0 a -106.7 b 0.0 c -106.7 d |
0.0 a -114.0 b -0.0 c -114.0 d |
0.0 a -108.1 b 0.0 c |
0.0 a -113.0 b 0.0 c |
0.0 a -112.4 b 0.0 c |
0.0 a -108.1 b 0.0 c |
0.0 a -115.9 b 0.0 c |
0.0 a -122.7 b 0.0 c |
0.0 a -115.7 b 0.0 c |
0.0 a -109.0 b 0.0 c |
0.0 a -121.4 b 0.0 c |
0.0 a -113.7 b 0.0 c |
0.0 a -121.7 b 0.0 c |
||||||
B2PLYP=FULL | 0.0 a -4.8 b 0.0 c |
0.0 a -106.7 b 0.0 c -106.7 d |
0.0 a -106.7 b 0.0 c -106.7 d |
0.0 a -114.1 b -0.0 c -114.1 d |
0.0 a -108.5 b 0.0 c |
0.0 a -113.4 b 0.0 c |
0.0 a -112.8 b 0.0 c |
0.0 a -108.4 b 0.0 c |
0.0 a -116.4 b 0.0 c |
0.0 a -124.2 b 0.0 c |
0.0 a -116.0 b 0.0 c |
0.0 a -109.2 b 0.0 c |
0.0 a -122.8 b 0.0 c |
0.0 a -113.9 b 0.0 c |
0.0 a -123.0 b 0.0 c |
||||||
B2PLYP=FULLultrafine | 0.0 a -4.8 b 0.0 c |
0.0 a 0.0 c -106.7 d |
0.0 a -106.7 b 0.0 c -106.7 d |
0.0 a -114.1 b -0.0 c -114.0 d |
0.0 a -113.4 b 0.0 c |
0.0 a -112.8 b 0.0 c |
0.0 a -108.4 b 0.0 c |
0.0 a -116.4 b 0.0 c |
0.0 a -124.2 b 0.0 c |
0.0 a -116.0 b 0.0 c |
0.0 a -113.9 b 0.0 c |
||||||||||
Configuration interaction | CID | 0.0 a -98.0 b 0.0 c -98.1 d |
0.0 a -98.0 b 0.0 c -98.1 d |
0.0 a -105.4 b -0.0 c -105.3 d |
0.0 a -105.0 b 0.0 c -105.0 d |
0.0 a -103.8 b 0.0 c -103.8 d |
NC NC |
NC NC |
|||||||||||||
CISD | 0.0 a -100.0 b 0.0 c -100.0 d |
0.0 a -100.0 b 0.0 c -100.0 d |
0.0 a -107.4 b -0.0 c -107.4 d |
0.0 a -105.4 b 0.0 c -105.4 d |
0.0 a -104.2 b 0.0 c -104.3 d |
NC NC |
NC NC |
||||||||||||||
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 -87.8 b 0.0 c -87.8 d |
0.0 a -87.8 b 0.0 c -87.8 d |
0.0 a -93.6 b 0.0 c |
0.0 a -92.2 b -0.0 c |
0.0 a -96.2 b -0.0 c |
0.0 a -95.6 b -0.0 c |
0.0 a -91.0 b 0.0 c |
0.0 a -98.5 b 0.0 c |
0.0 a -111.1 b 0.0 c |
0.0 a -97.0 b 0.0 c |
0.0 a -91.1 b 0.0 c |
0.0 a -108.2 b 0.0 c |
0.0 a -96.6 b -0.0 c |
0.0 a -108.4 b 0.0 c |
||||||
QCISD(T) | 0.0 a -89.4 b 0.0 c |
0.0 a -88.3 b -0.1 c |
0.0 a -95.1 b -0.0 c |
0.0 a -88.9 b 0.0 c |
0.0 a -105.3 b -0.0 c |
0.0 a -94.9 b 0.0 c |
0.0 a -105.9 b -0.0 c |
||||||||||||||
QCISD(T)=FULL | 0.0 a -90.9 b 0.0 c |
0.0 a -94.8 b 0.0 c |
0.0 a -89.8 b 0.0 c |
0.0 a -111.7 b -0.0 c |
0.0 a -95.8 b 0.0 c |
0.0 a -110.9 b -0.0 c |
|||||||||||||||
Coupled Cluster | CCD | 0.0 a -84.2 b 0.0 c -84.2 d |
0.0 a -84.2 b 0.0 c -84.2 d |
0.0 a -92.1 b 0.0 c |
0.0 a -92.4 b 0.0 c |
0.0 a -95.3 b 0.0 c |
0.0 a -94.8 b 0.0 c |
0.0 a -90.8 b 0.0 c |
0.0 a -99.1 b 0.0 c -99.1 d |
0.0 a -110.9 b 0.0 c -110.9 d |
NC NC |
0.0 a -96.5 b 0.0 c |
0.0 a -89.8 b 0.0 c |
0.0 a -109.6 b 0.0 c -109.6 d |
0.0 a -95.3 b -0.0 c |
0.0 a -109.1 b 0.0 c |
|||||
CCSD | 0.0 a -91.6 b 0.0 c |
0.0 a -111.2 b 0.0 c -111.1 d |
0.0 a -96.4 b 0.0 c |
0.0 a -90.2 b 0.0 c |
0.0 a -108.2 b 0.0 c |
0.0 a -95.7 b -0.0 c |
0.0 a -108.2 b 0.0 c |
||||||||||||||
CCSD=FULL | 0.0 a -93.5 b 0.0 c |
0.0 a 0.0 c -114.3 d |
NC NC |
0.0 a -97.5 b 0.0 c |
0.0 a -91.3 b 0.0 c |
0.0 a -113.9 b 0.0 c -113.9 d |
0.0 a -96.8 b -0.0 c |
0.0 a -113.8 b 0.0 c |
|||||||||||||
CCSD(T) | 0.0 a -89.1 b 0.0 c |
0.0 a -93.4 b 0.0 c |
0.0 a -88.0 b 0.0 c |
0.0 a -94.8 b 0.0 c |
0.0 a -88.5 b 0.0 c |
0.0 a -105.3 b 0.0 c |
NC NC |
0.0 a -94.5 b -0.0 c |
0.0 a -105.8 b -0.0 c |
||||||||||||
CCSD(T)=FULL | 0.0 a -90.5 b 0.0 c |
0.0 a -95.8 b -0.0 c |
0.0 a -89.4 b 0.0 c |
0.0 a -111.9 b 0.0 c |
NC NC |
0.0 a -95.5 b -0.0 c |
0.0 a -110.8 b -0.0 c |
||||||||||||||
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 -135.1 b -0.0 c -135.1 d |
0.0 a -118.4 b 0.0 c -118.4 d |
0.0 a -127.7 b 0.0 c -127.7 d |
0.0 a -114.2 b 0.0 c -114.2 d |
0.0 a -137.8 b 0.0 c -137.8 d |
0.0 a -137.7 b 0.0 c -137.7 d |
0.0 a -131.6 b -0.0 c -131.6 d |
||
density functional | B3LYP | 0.0 a -131.2 b 0.0 c -131.2 d |
0.0 a -117.1 b 0.0 c |
0.0 a -124.5 b 0.0 c -124.5 d |
0.0 a -114.3 b -0.0 c |
0.0 a -133.0 b -0.0 c -133.0 d |
0.0 a -132.7 b -0.0 c -132.7 d |
0.0 a -134.2 b 0.0 c |
||
PBEPBE | 0.0 a -133.8 b 0.0 c |
|||||||||
wB97X-D | 0.0 a -132.1 b 0.0 c -132.1 d |
0.0 a -120.5 b -0.0 c -120.5 d |
0.0 a -125.1 b -0.0 c -125.1 d |
0.0 a -116.8 b 0.0 c |
0.0 a -131.1 b -0.0 c -131.1 d |
0.0 a -130.9 b -0.0 c -130.9 d |
||||
Moller Plesset perturbation | MP2 | 0.0 a -78.4 b -0.0 c -78.4 d |
0.0 a -83.5 b 0.0 c -83.5 d |
0.0 a -73.0 b -0.0 c -73.0 d |
0.0 a -78.4 b 0.0 c |
0.0 a -81.7 b -0.0 c -81.7 d |
0.0 a -80.9 b -0.0 c -80.9 d |
0.0 a -106.5 b 0.0 c |
||
MP3=FULL | NC NC |
|||||||||
Configuration interaction | CID | NC NC |
||||||||
CISD | NC NC |