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Calculated Frequencies for K2O2 (dipotassium dioxide) 1AG D2h

19 07 18 15 43
InChI=1S/2K.2O INChIKey=


Click on an entry for details. A subscript indicates the number of imaginary frequencies.
An R subscript indicates raman activity data is available.
For a comparison of experimental versus calculated see section IV.C.1 Compare vibrational frequencies
Methods with predefined basis sets
semi-empirical PM3 freqR
PM6 freq
composite G2 freqR
G3 freqR
G3B3 freq1
G4 freq

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) 6-311+G(3df,2p) TZVP
hartree fock HF freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
density functional BLYP freq1R freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
B1B95 freq1R dnf dnf dnf freqR dnf freqR dnf dnf dnf freqR freqR
B3LYP freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
B3LYPultrafine   dnf     freqR freqR freqR freqR   freqR freqR freqR
B3PW91 freq1R freq freq freq freq freq freq freq freqR freqR freqR freqR
mPW1PW91 freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
M06-2X freq2R freq1R freqR freqR freqR freqR freqR freqR freqR freq1R freq1R freqR
PBEPBE freqR freqR freqR freqR freqR freqR freqR dnf dnf dnf freqR freqR
PBEPBEultrafine   freqR     freqR freqR freqR freqR   freqR freqR freqR
PBE1PBE freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
HSEh1PBE freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
TPSSh freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
wB97X-D freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
B97D3 freq1R freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
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
Moller Plesset perturbation MP2 freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
MP2=FULL freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
B2PLYP freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
B2PLYP=FULL freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
B2PLYP=FULLultrafine freq1R freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR freqR
Configuration interaction CID   freq freq freq freq     freq     freq  
CISD   freq freq freq freq     freq     freq  
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
Quadratic configuration interaction QCISD   dnf freq dnf freq freq freq freq freq freq freq freq
QCISD(T)         freq     freq     freq freq
QCISD(T)=FULL         freq   freq       freq  
Coupled Cluster CCD   freq freq freq freq freq freq freq freq freq freq freq
CCSD         freq freq freq freq freq freq freq freq
CCSD=FULL         freq         freq freq freq
CCSD(T)         freq freq freq freq freq freq freq freq
CCSD(T)=FULL         freq           freq freq
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

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 freqR   freqR   freqR freqR     freqR
density functional BLYP                 freqR
B1B95                 freqR
B3LYP freqR   freqR   freqR freqR     freqR
B3LYPultrafine                 freqR
B3PW91                 freqR
mPW1PW91                 freqR
M06-2X                 freqR
PBEPBE                 freqR
PBEPBEultrafine                 freqR
PBE1PBE                 freqR
HSEh1PBE                 freqR
TPSSh                 freqR
wB97X-D freqR   freqR   freqR freqR     freqR
B97D3                 freqR
Moller Plesset perturbation MP2 freqR   freqR   freqR freqR     freqR
MP2=FULL                 freqR
B2PLYP=FULL                 freqR
B2PLYP=FULLultrafine                 freqR
Configuration interaction CID                 freq
CISD                 freq
Quadratic configuration interaction QCISD                 freq
QCISD(T)                 freq
QCISD(T)=FULL                 freq
Coupled Cluster CCD                 freq
CCSD                 freq
CCSD=FULL                 freq
CCSD(T)                 freq
CCSD(T)=FULL                 freq
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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