Structures of the benchmark set as used in the following publication:

 - S.A. Maurer, D.S. Lambrecht, D. Flaig, and C. Ochsenfeld;
   Distance-dependent Schwarz-based integral estimates for two-electron
   integrals: Reliable tightness vs. rigorous upper bounds,
   J. Chem. Phys. 136, 144107 (2012).
   DOI: 10.1063/1.3693908


All structures are given in "standard normal orientation" as implemented in Q-Chem and defined 
in Gill et al., Chem. Phys. Lett. 209 (1993) 506. 
Systems with radical/open-shell or charged state are characterized in the second line of the 
corresponding structure file.
The Maestro program was used in version 7.5 to prepare some of the systems as noted below.

The following structures are taken from the specified references:
Amylose chains          J. Kussmann and C. Ochsenfeld, J. Chem. Phys. 127, 054103 (2007).

DNA fragments, CNT_20,  B. Doser, D.S. Lambrecht, J. Kussmann, and C. Ochsenfeld, 
CNT_40, and CNT_80      J. Chem. Phys. 130, 064107 (2009).

Phthalocyanine complex  M. Loeffler (Ochsenfeld group), 2010, Universitaet Tuebingen, personal 
(CuPcF_16)              communication.

Graphite                D.S. Lambrecht and C. Ochsenfeld, J. Chem. Phys. 123, 184101 (2005).

Angiotensin             H. Eshuis, J. Yarkony, and F. Furche, J. Chem. Phys. 132, 234114 (2010).
For the deprotonated and zwitterion structures, the original system was modified using the Maestro 
program.

zeolite LTA and SOD    Ch. Baerlocher and L.B. McCusker, Database of Zeolite Structures: 
                        http://www.iza-structure.org/databases/.
The zeolite systems have been calculated in an artifical neutral state. The corresponding results 
for charged systems are given below.

Diamond                 M. E. Straumanis and E. Z. Aka, J. Am. Chem. Soc., 73, 5643-5646 (1951). 
The diamond cutouts were saturated using the Maestro program.

Sulfur                  P. Coppens, Y. W. Yang,W. F. Cooper, and F. K. Larsen, 
                        J. Am. Chem. Soc., 99, 760-766 (1977). 

The CNT(6,3)_8 structure was obtained using the Carbon Nanostructure Builder Plugin (R.R. Johnson,
http://www.ks.uiuc.edu/Research/vmd/plugins/nanotube/, ver. 1.0, 2009) within the VMD program.


The remaining structures (beta-carotene, LiF cutouts, polyethynes, polyynes, triphenylmethyl, water
clusters) were build using the Maestro program and (with the exception of beta-carotene, see below)
no further optimization of the structures has been performed.

The triphenylmethyl structure is based on literature data of triphenylmethane (P. Andersen, Acta
Chem. Scand. 19, 622 (1965)) with the hydrogen on the central carbon removed. It does not correspond
to the lowest energy structure but is rather considered as a potential starting guess of a structure
optimization.

The beta-carotene structure was sketched with the conjugated pi system slightly distorted similar to
ligands in e.g. PDB 2WSC. The structure was finally optimized using the "Clean up geometry" feature
of Maestro.

The water clusters were prepared using the Desmond and Macro Model modules within Maestro (TIP3P,
300 K, equ. 1 ps, 20 ps, step 1.5 fs).



Results for charged zeolite calculations:
Zeolite LTA: charge -48 e
Zeolite SOD: charge -24 e

6-31G*
     QQ/10              QQ/8                  QQR/8                          QQR/9
                        err     #int[10^6]    err     #int[10^6]  speedup   err     #int[10^6]  speedup
LTA  -22801.90130852    76.22   92212         77.96   53028       1.74      3.89    93360       0.99
SOD  -11411.74669323    33.40   35864         33.83   24624       1.46      2.70    39933       0.90

SV(P)
     QQ/10              QQ/8                  QQR/8                         QQR/9
                        err     #int[10^6]    err     #int[10^6]  speedup   err     #int[10^6]  speedup
LTA  -22790.51640109   137.34   47019        143.09   25627       1.83      30.07   47960       0.98
SOD  -11406.03510454    85.84   20065         86.75   12981       1.55      17.52   22312       0.90
