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Molecules whose point groups differ between B3LYP fine and ultrafine grids.

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Species Name Point Group State Conformer basis set
Fine Grid Ultrafine Grid
AlH3+ aluminum trihydride cation C2v Cs 1 2 aug-cc-pVTZ
BH3+ boron trihydride cation D3h Cs 1 1 aug-cc-pVTZ
C2H4+ Ethylene cation D2h D2 1 1 aug-cc-pVTZ
H2OH2O water dimer C1 Cs 1 1 6-311+G(3df,2pd)
H2OH2O water dimer Cs C1 1 1 3-21G
H2OH2O water dimer Cs C1 1 1 cc-pVDZ
H2OH2O water dimer Cs C1 1 1 aug-cc-pVTZ
GeH3CH3 methyl germane C3v C3 1 1 aug-cc-pVTZ
NH3NH3 Ammonia Dimer C2h Cs 1 1 3-21G
NH3NH3 Ammonia Dimer C2h Cs 1 1 6-31+G**
BO2 Boron dioxide D∞h C∞v 1 1 aug-cc-pVTZ
C3 carbon trimer D∞h C2v 1 2 aug-cc-pVTZ
Li2S dilithium sulfide C2v D∞h 1 2 cc-pVTZ
HCNO fulminic acid C∞v Cs 1 2 6-311G*
HCNO fulminic acid Cs C∞v 1 2 cc-pVTZ
CH3CN- acetonitrile anion C3v C1 1 1 aug-cc-pVTZ
CH3CN+ Acetonitrile cation C3v C1 1 1 aug-cc-pVTZ
AlF3 Aluminum trifluoride C2v D3h 1 1 aug-cc-pVTZ
CH3NO2 Methane, nitro- C1 Cs 1 1 aug-cc-pVTZ
Al(CH3)3 trimethyl aluminum C3 C3h 1 1 STO-3G
CBrCl3 Methane, bromotrichloro- Cs C3v 1 1 aug-cc-pVTZ
C4H6O Cyclobutanone Cs C2v 1 1 cc-pVTZ
C4H6O Cyclobutanone Cs C2v 1 1 aug-cc-pVTZ
C5H6 1,3-Cyclopentadiene Cs C2v 1 1 cc-pVTZ
CH2CHSCHCH2 Divinyl sulfide C2v C2 1 1 cc-pVTZ
C5H8 1,2-Pentadiene Cs C1 1 1 aug-cc-pVTZ
C5H8 1,3-Pentadiene, (Z)- C1 Cs 1 1 aug-cc-pVTZ
C(CH3)3NH2 2-Propanamine, 2-methyl- Cs C1 1 1 aug-cc-pVTZ
C3H3N3 1,3,5-Triazine D3h C2v 1 1 aug-cc-pVTZ
B3N3H6 borazine D3h Cs 1 1 aug-cc-pVTZ
C6H6 Benzene D2h C2h 1 1 aug-cc-pVTZ
C6H6 2,4-Hexadiyne D3h D3d 1 1 cc-pVTZ
HCONH2CN2H4 formamide aminomethanimine dimer C1 Cs 1 1 3-21G
HCONH2CN2H4 formamide aminomethanimine dimer C1 Cs 1 1 6-31+G**
HCONH2CN2H4 formamide aminomethanimine dimer C1 Cs 1 1 aug-cc-pVTZ
HCONH2CN2H4 formamide aminomethanimine dimer C1 Cs 1 1 6-311+G(3df,2pd)
C5H10S 3-Ethylthio-1-propene C1 Cs 1 1 aug-cc-pVTZ
C5H5NO 4(1H)-Pryidinone C2v Cs 1 1 aug-cc-pVTZ
C6H5CHCH2 Styrene Cs C1 1 1 aug-cc-pVTZ
C6H12N2 Triethylenediamine D3h C1 1 1 aug-cc-pVTZ
C6H12O2 Hexanoic acid C1 Cs 1 1 aug-cc-pVTZ
C6F6 hexafluorobenzene D6h C2h 1 1 aug-cc-pVTZ