return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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Molecules whose point groups differ between B3LYP fine and ultrafine grids.

17 10 13 14 28
Species Name Point Group State Conformer basis set
Fine Grid Ultrafine Grid
P Phosphorus atom K Kh 1 1 6-31G**
P Phosphorus atom K Kh 1 1 cc-pVTZ
P Phosphorus atom K Kh 1 1 6-31G
P Phosphorus atom K Kh 1 1 CEP-31G*
P Phosphorus atom K Kh 1 1 6-31G(2df,p)
P Phosphorus atom K Kh 1 1 cc-pVQZ
P Phosphorus atom K Kh 1 1 TZVP
P Phosphorus atom Kh K 1 1 6-31G**
P Phosphorus atom Kh K 1 1 cc-pVTZ
P Phosphorus atom Kh K 1 1 6-31G(2df,p)
P Phosphorus atom Kh K 1 1 TZVP
P Phosphorus atom Kh K 1 1 Def2TZVPP
P Phosphorus atom K Kh 1 1 6-311G*
P Phosphorus atom K Kh 1 1 6-311+G(3df,2p)
P Phosphorus atom K Kh 1 1 CEP-121G
P Phosphorus atom K Kh 1 1 SDD
P Phosphorus atom K Kh 1 1 STO-3G
P Phosphorus atom K Kh 1 1 aug-cc-pVQZ
P Phosphorus atom Kh K 1 1 6-311G*
P Phosphorus atom Kh K 1 1 6-311+G(3df,2p)
P Phosphorus atom K Kh 1 1 6-31G*
P Phosphorus atom K Kh 1 1 6-31+G**
P Phosphorus atom K Kh 1 1 CEP-31G
P Phosphorus atom K Kh 1 1 CEP-121G*
P Phosphorus atom K Kh 1 1 aug-cc-pVDZ
P Phosphorus atom Kh K 1 1 6-31G*
P Phosphorus atom Kh K 1 1 6-31+G**
P Phosphorus atom Kh K 1 1 aug-cc-pVDZ
P Phosphorus atom K Kh 1 1 3-21G
P Phosphorus atom K Kh 1 1 cc-pVDZ
P Phosphorus atom K Kh 1 1 3-21G*
P Phosphorus atom K Kh 1 1 LANL2DZ
P Phosphorus atom K Kh 1 1 aug-cc-pVTZ
P Phosphorus atom K Kh 1 1 6-311G**
P Phosphorus atom Kh K 1 1 3-21G
P Phosphorus atom Kh K 1 1 cc-pVDZ
P Phosphorus atom Kh K 1 1 aug-cc-pVTZ
HDO Water-d1 Cs C2v 1 1 6-31+G**
HDO Water-d1 Cs C2v 1 1 aug-cc-pVTZ
AlH3+ aluminum trihydride cation D3h C2v 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
BeOH beryllium hydroxide Cs C∞v 1 1 cc-pVDZ
C2H Ethynyl radical Cs C∞v 1 1 TZVP
C2H Ethynyl radical Cs C∞v 1 1 aug-cc-pVTZ
C2H Ethynyl radical Cs C∞v 1 1 aug-cc-pVDZ
C2H Ethynyl radical C∞v Cs 1 1 6-311G*
HCN- Hydrogen cyanide anion C∞v Cs 1 1 aug-cc-pVTZ
HCN+ hydrogen cyanide cation Cs C∞v 1 1 3-21G
H2O2 Hydrogen peroxide C2h C2 1 1 3-21G
C2H4- Ethylene anion C2v C2h 1 2 TZVP
C2H4+ Ethylene cation D2h D2 1 1 aug-cc-pVTZ
C2H4+ Ethylene cation D2 D2h 1 1 6-31G*
C2H4+ Ethylene cation D2h D2 1 1 6-31G*
H2OH2O water dimer C1 Cs 1 1 aug-cc-pVTZ
H2OH2O water dimer Ci Cs 1 1 6-31G*
H2OH2O water dimer Cs C1 1 1 3-21G
H2OH2O water dimer Cs C1 1 1 aug-cc-pVTZ
H2OH2O water dimer Cs Ci 1 1 6-31G*
H2OH2O water dimer C1 Cs 1 1 6-311+G(3df,2pd)
H2OH2O water dimer Cs Ci 1 1 3-21G
H2OH2O water dimer Cs C1 1 1 cc-pVDZ
H2OH2O water dimer Cs C1 1 1 6-31+G**
GeH3CH3 methyl germane C3v C3 1 1 aug-cc-pVTZ
NH3NH3 Ammonia Dimer C1 Cs 1 2 TZVP
NH3NH3 Ammonia Dimer C2h Cs 1 1 6-31G*
NH3NH3 Ammonia Dimer C2h Cs 1 1 6-31+G**
NH3NH3 Ammonia Dimer Cs C2h 1 1 6-31G*
NH3NH3 Ammonia Dimer C2h Cs 1 1 aug-cc-pVTZ
NH3NH3 Ammonia Dimer Cs C2h 1 1 aug-cc-pVTZ
NH3NH3 Ammonia Dimer C2h Cs 1 1 3-21G
BO2 Boron dioxide D∞h C∞v 1 1 aug-cc-pVTZ
C3 carbon trimer D∞h C2v 1 2 aug-cc-pVTZ
C3 carbon trimer C2v D∞h 1 1 aug-cc-pVDZ
Li2S dilithium sulfide C2v D∞h 1 2 cc-pVTZ
Na2O disodium monoxide D∞h C2v 1 2 aug-cc-pVTZ
OClO- Chlorine dioxide anion C2v Cs 1 1 aug-cc-pVTZ
HCNO fulminic acid Cs C∞v 1 2 cc-pVTZ
HCNO fulminic acid C∞v Cs 1 2 6-311G*
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
CF3+ Trifluoromethyl cation C3v D3h 1 1 3-21G
CF3+ Trifluoromethyl cation C3v D3h 1 1 cc-pVTZ
CF3+ Trifluoromethyl cation C3v D3h 1 1 6-31G**
CF3+ Trifluoromethyl cation C3v D3h 1 1 6-31G*
NO3 Nitrogen trioxide D3h C2v 1 1 aug-cc-pVTZ
ONNO NO dimer C2v C2h 1 1 aug-cc-pVTZ
C4H2 Diacetylene C2h D∞h 1 1 aug-cc-pVDZ
CH3NO2 Methane, nitro- C1 Cs 1 1 aug-cc-pVTZ
CH3COCH3 Acetone C2 C2v 1 1 6-31+G**
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 aug-cc-pVTZ
C4H6O Cyclobutanone Cs C2v 1 1 cc-pVTZ
C5H6 1,3-Cyclopentadiene Cs C2v 1 1 cc-pVTZ
CH2CHSCHCH2 Divinyl sulfide C2v C2 1 1 cc-pVTZ
C4H8S Thiophene, tetrahydro- C2 C1 1 1 aug-cc-pVTZ
C5H8 1,3-Pentadiene, (Z)- C1 Cs 1 1 aug-cc-pVTZ
C5H8 1,2-Pentadiene Cs C1 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 2,4-Hexadiyne D3h D3d 1 1 cc-pVTZ
C6H6 Benzene D2h C2h 1 1 aug-cc-pVTZ
HCONH2CN2H4 formamide aminomethanimine dimer C1 Cs 1 1 6-31+G**
HCONH2CN2H4 formamide aminomethanimine dimer C1 Cs 1 1 6-311+G(3df,2pd)
HCONH2CN2H4 formamide aminomethanimine dimer C1 Cs 1 1 3-21G
HCONH2CN2H4 formamide aminomethanimine dimer C1 Cs 1 1 aug-cc-pVTZ
C6H8 (E)-hexa-2,3,4-triene Cs C2h 1 1 aug-cc-pVDZ
C5H10S 3-Ethylthio-1-propene C1 Cs 1 1 aug-cc-pVTZ
C6H12 hex-1-ene Cs C1 1 1 aug-cc-pVDZ
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
C8H14 Bicyclo[2.2.2]octane D3h D3 1 1 TZVP
C6F6 hexafluorobenzene D6h C2h 1 1 aug-cc-pVTZ