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Calculated singlet - triplet Gaps for HCCN (cyanomethylene)

18 11 02 13 31
Vibrational zero-point energy (zpe) has not been included. Click on an entry for details including zpe.
singlet - triplet gaps in kJ mol-1.
Negative values indicate that the triplet state has a lower energy than the singlet state.
Methods with predefined basis sets
composite G2 -32
G3 -44
G3B3 -50
G4 -46
CBS-Q -47

Methods with standard basis sets
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
hartree fock HF -248 -198 -198 -205 -164 -164 -160 -157 -157 -157 -160 -157 -154 -148 -153 -153 -148
ROHF   -117 -117 -118 -98 -98 -95 -92 -93   -95 -90 -90 -48 -87 -89 -48
density functional LSDA -93 -87 -87 -85 -65 -65 -64 -63 -65 -63 -66 -62 -62   -59 -61  
BLYP -78 -77 -77 -76 -58 -59 -56 -56 -58 -56 -59 -55 -56        
B1B95 -103 -96 -96 -95 -72 -72 -70 -68 -70 -69 -72 -67 -68   -65 -67  
B3LYP -97 -90 -90 -89 -68 -68 -66 -65 -66 -66 -68 -64 -64 -64 -62 -64 -63
B3LYPultrafine   -90     -68 -68 -66 -65     -68 -64 -64   -62 -64  
B3PW91 -109 -103 -103 -102 -82 -82 -80 -78 -79 -79 -81 -77 -78        
mPW1PW91 -117 -109 -109 -109 -87 -88 -85 -83 -84 -84 -87 -82 -83   -80 -82  
M06-2X -96 -89 -89 -91 -69 -69 -67 -67 -67 -65 -69 -64 -65   -62 -64  
PBEPBE -92 -90 -90 -90 -72 -72 -70 -69 -70 -69 -72 -68 -69   -66 -68  
PBEPBEultrafine   -90     -72 -72 -70 -69     -72 -68 -69   -66 -68  
PBE1PBE -118 -109 -109 -108 -87 -87 -85 -83 -84 -84 -87 -82 -83   -80 -82  
HSEh1PBE -118 -109 -109 -109 -88 -88 -86 -83 -85 -85 -87 -83 -83   -80 -82  
TPSSh   -100 -100 -101 -83 -83 -81 -79     -83 -79 -80   -77 -79  
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
Moller Plesset perturbation MP2 -25 -46 -46 -35   -19 -14   -14 -9 -17 -10 -6 10 -5 -4 12
MP2=FULL -25 -45 -45 -35 -22 -20 -15 -16 -15 -12 -18 -10 -9 7 -5 -7 8
ROMP2 -125 -110 -110 -111 -78 -77 -73 -71 -70 -9 -73 -69 -72   -65    
MP3         -47   -42       -44 -36 -34        
MP3=FULL         -48   -43       -45 -37 -38        
MP4   -57     -26       -18   -21 -15 -11   -11 -10  
MP4=FULL   -57     -27       -19     -16 -16   -12 -14  
B2PLYP -79 -78 -78 -77 -57 -57 -54 -53 -54 -52 -56 -51 -50   -48 -49  
B2PLYP=FULL -79 -78 -78 -77 -58 -57 -54 -53 -54 -53 -56 -51 -51   -48 -50  
Configuration interaction CID   -96 -96 -94 -70     -65                  
CISD   -112 -112 -113 -82     -76                  
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
Quadratic configuration interaction QCISD   -110 -110 -111 -76 -73 -70 -69 -68 -65 -70 -65 -62   -62 -61  
QCISD(T)         -65           -59 -54 -51   -50 -50  
QCISD(T)=FULL         -66   -60         -55 -54   -51 -53  
Coupled Cluster CCD   -73 -73 -69 -43 -41 -38 -38 -36 -32 -40 -32 -30   -28 -29  
CCSD         -75           -69 -64 -61   -60 -60  
CCSD=FULL         -75           -70 -65 -65   -61 -63  
CCSD(T)         -63           -58 -53 -49   -49 -48  
CCSD(T)=FULL         -64           -58 -53 -53   -49 -51  
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

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF -190 -150 -202 -156 -205 -206      
density functional B3LYP -78 -58 -85 -64 -90 -90      
Moller Plesset perturbation MP2 -15 -5 -18 -10 -22 -21      
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.
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