return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Geometry > Bonds, angles > DFT grid size on point group

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

19 08 01 15 19
Species Name Point Group State Conformer basis set
Fine Grid Ultrafine Grid
Al+ Aluminum atom cation Kh Oh 1 1 3-21G
Al+ Aluminum atom cation Kh Oh 1 1 6-31G**
Al+ Aluminum atom cation Kh Oh 1 1 6-31+G**
Al+ Aluminum atom cation Kh Oh 1 1 cc-pVDZ
Al+ Aluminum atom cation Kh Oh 1 1 cc-pVTZ
Al+ Aluminum atom cation Kh Oh 1 1 6-311G*
Al+ Aluminum atom cation Kh Oh 1 1 aug-cc-pVDZ
Al+ Aluminum atom cation Kh Oh 1 1 aug-cc-pVTZ
Al+ Aluminum atom cation Kh Oh 1 1 6-31G(2df,p)
Al+ Aluminum atom cation Kh Oh 1 1 TZVP
Br- Bromine atom anion Kh Oh 1 1 3-21G
Br- Bromine atom anion Kh Oh 1 1 6-31G**
Br- Bromine atom anion Kh Oh 1 1 6-31+G**
Br- Bromine atom anion Kh Oh 1 1 cc-pVDZ
Br- Bromine atom anion Kh Oh 1 1 cc-pVTZ
Br- Bromine atom anion Kh Oh 1 1 6-311G*
Br- Bromine atom anion Kh Oh 1 1 aug-cc-pVDZ
Br- Bromine atom anion Kh Oh 1 1 6-31G(2df,p)
Br- Bromine atom anion Kh Oh 1 1 TZVP
Br+ Bromine atom cation Kh Oh 1 1 TZVP
Br+ Bromine atom cation Oh Kh 1 1 aug-cc-pVTZ
K Potassium atom Kh Oh 1 1 TZVP
K Potassium atom Oh Kh 1 1 3-21G*
K Potassium atom Oh Kh 1 1 6-31G
K Potassium atom Oh Kh 1 1 LANL2DZ
K Potassium atom Oh Kh 1 1 6-311G**
Se Selenium atom Oh Kh 1 1 3-21G*
Se Selenium atom Oh Kh 1 1 6-31G
Se Selenium atom Oh Kh 1 1 LANL2DZ
Se Selenium atom Oh Kh 1 1 6-311G**
Se- Selenium atom anion Kh Oh 1 1 TZVP
Se- Selenium atom anion Oh Kh 1 1 aug-cc-pVTZ
Se+ Selenium atom cation Kh Oh 1 1 TZVP
Se+ Selenium atom cation Oh Kh 1 1 aug-cc-pVTZ
AlH3+ aluminum trihydride cation C2v Cs 1 2 aug-cc-pVTZ
BH3+ boron trihydride cation D3h Cs 1 1 aug-cc-pVTZ
SiH5+ Silane, protonated C1 Cs 1 1 cc-pVTZ
BeOH beryllium monohydroxide C∞v Cs 1 1 3-21G
BeOH beryllium monohydroxide C∞v Cs 1 1 cc-pVDZ
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
B2H6+ Diborane cation C1 Cs 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 C2v D∞h 1 2 cc-pVTZ
Li2S dilithium sulfide C2v D∞h 1 2 cc-pVTZ
Na2S Sodium sulfide C2v D∞h 1 2 6-31+G**
HCNO fulminic acid C∞v Cs 1 2 6-311G*
HCNO fulminic acid Cs C∞v 1 2 cc-pVTZ
CH3CN- acetonitrile anion C1 C3v 1 1 Def2TZVPP
CH3CN- acetonitrile anion C3v C1 1 1 aug-cc-pVTZ
CH3CN+ Acetonitrile cation C3v C1 1 1 aug-cc-pVTZ
C3H7 n-Propyl radical Cs C1 1 1 6-31G(2df,p)
AlF3 Aluminum trifluoride C2v D3h 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
C3H3N3 1,3,5-Triazine D3h C2v 1 1 aug-cc-pVTZ
B3N3H6 borazine D3h Cs 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
C7H7+ cycloheptatrienyl cation D7h C7v 1 1 6-311+G(3df,2p)
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