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Calculated Frequencies for NH3NH3 (Ammonia Dimer)

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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 AM1 freq2
PM3 dnf
PM6 freq
composite G2 freq
G3 freq
G3B3 freq
G3MP2 freq
G4 freq
CBS-Q 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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF freq1 freq freq freq freq freq freq1 freq freq freq   freq freq1 freq freq freq1 freq1 freq1 freq1   freq1
density functional LSDA   freq     freq freq freq1 freq freq freq       freq freq   freq1 freq1      
BLYP freq1 freq freq freq freq freq freq1 freq freq freq     freq1 freq freq            
B1B95 freq1 freq freq freq freq freq freq freq freq freq     freq freq freq   freq freq1   freq  
B3LYP freq1 freq freq freq freq freq dnf freq freq freq   freq freq1 freq freq freq1 freq1 freq1 freq1    
B3LYPultrafine   freq     freq   freq         freq freq1 freq freq   freq1 freq1      
B3PW91 freq1 freq freq freq freq freq freq1 freq freq freq1     freq1 freq freq1            
mPW1PW91 freq1 freq freq freq freq freq freq1 freq freq freq     freq1 freq freq   freq1 freq1      
M06-2X freq1 freq freq freq freq freq freq freq freq freq freqR   freq freq freq   freq freq      
PBEPBE freq1 freq freq freq freq freq freq1 freq freq freq   freq freq1 freq freq   freq1 freq1      
PBEPBEultrafine   freq     freq   freq         freq freq1 freq freq   freq1 freq1      
PBE1PBE freq1 freq freq freq freq freq freq1 freq freq freq     dnf freq freq   freq1 freq1      
HSEh1PBE freq1 freq freq freq freq freq freq1 freq freq freq     freq1 freq freq   dnf freq1      
TPSSh   freq freq freq freq freq freq1 freq   freq1     freq1 freq freq1   freq1 freq1      
wB97X-D     freq   freq   freq2   freq       freq1 freq2 freq     freq2      
B97D3   freq     freq   freq1   freq   freq1   freq1   freq1     freq1     freq1R
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 freq1 freq freq freq freq freq freq1 freq freq freq   freq freq1 freq freq freq freq1 freq1 freq1    
MP2=FULL freq1 freq freq freq freq freq freq1 freq freq freq     freq1 freq freq freq freq1 freq1 freq1    
MP3         freq   freq           freq1 freq freq            
MP3=FULL         freq   freq1           freq1 freq freq            
MP4   dnf     dnf       dnf       dnf dnf freq   dnf freq1      
MP4=FULL   freq     dnf       freq         dnf dnf   dnf dnf      
B2PLYP freq1 freq freq freq freq freq freq1 freq freq freq     freq1 freq freq   freq1 freq1      
B2PLYP=FULL freq1 freq freq freq freq freq freq1 freq freq freq     freq1 freq freq   freq1 freq1      
Configuration interaction CID   freq freq freq freq     freq                          
CISD   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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   freq freq freq freq freq freq1 freq freq freq     freq1 freq freq   freq1 freq1      
QCISD(T)         freq               freq1 freq freq   freq2 freq1      
QCISD(TQ)         freq                 freq dnf dnf dnf dnf      
Coupled Cluster CCD   freq freq freq freq freq freq1 freq freq freq     freq1 freq freq   freq1 freq1      
CCSD         freq   freq1           freq1 freq freq freq freq1 freq1 dnf    
CCSD=FULL         freq   freq1           freq1 freq freq freq freq1 freq1 dnf    
CCSD(T)   freq     freq               freq1   freq freq1 freq2 freq1 dnf    
CCSD(T)=FULL         freq               dnf freq dnf dnf freq2 freq1 dnf    
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ

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 freq1 freq1 freq1 freq1 freq1 freq1     freq1
density functional B1B95 freq freq              
B3LYP freq1 freq1 freq1 freq freq1 freq1     freq1
PBEPBE                 freq1
Moller Plesset perturbation MP2 freq1 freq1 freq1 freq freq1 freq1     freq1

Counterpoise corrected calculations (select basis sets)
3-21G 6-31G* 6-31+G** 6-311+G(3df,2pd) aug-cc-pVTZ
hartree fock HF_cp_opt freq   freq freq freq
density functional B3LYP_cp_opt freq freq freq freq freq
B3LYPultrafine_cp_opt freq freq freq freq freq
PBEPBE_cp_opt freq freq freq freq freq
PBEPBEultrafine_cp_opt freq freq freq freq freq
Moller Plesset perturbation MP2_cp_opt freq freq freq   freq
Coupled Cluster CCSD(T)_cp       dnf dnf
CCSD(T)_cp_opt dnf dnf dnf dnf dnf
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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