Supplementary Materials

SUPPLEMENTARY MATERIAL (to accompany R. A. DiStasio Jr., G. von Helden, R. P.

Steele, and M. Head-Gordon, On the T-Shaped Structures of the Benzene Dimer)

C 2.137859 -1.417647 0.000000

C 2.616422 1.329707 0.000000
C 2.254590 -0.730675 1.207945
C 2.494258 0.643170 1.207950
C 2.254590 -0.730675 -1.207945
C 2.494258 0.643170 -1.207950
H 1.956832 -2.485035 0.000000
H 2.801742 2.396106 0.000000
H 2.156100 -1.262806 2.145236
H 2.581505 1.176978 2.145382
H 2.156100 -1.262806 -2.145236
H 2.581505 1.176978 -2.145382
C -1.001323 0.285791 0.000000
C -3.750346 -0.197564 0.000000
C -1.480944 -1.023460 0.000000
C -1.898766 1.353009 0.000000
C -2.854143 -1.266165 0.000000
C -3.272581 1.112560 0.000000
H 0.064366 0.470195 0.000000
H -4.816516 -0.384726 0.000000
H -0.781350 -1.849555 0.000000
H -1.527116 2.369941 0.000000
H -3.225649 -2.282965 0.000000
H -3.968526 1.941691 0.000000

Table S1. Cartesian coordinates for the Cs over atom configuration optimized at the RI-
MP2/aug-cc-pVTZ level of theory.

1
 C 0.999962 -0.293747 0.000000
C 1.471093 1.018634 0.000000
C 2.842572 1.270430 0.000000
C 3.745690 0.207634 0.000000
C 3.276463 -1.105539 0.000000
C 1.904225 -1.355061 0.000000
H -0.064729 -0.483754 0.000000
H 0.765447 1.839644 0.000000
H 3.207436 2.289615 0.000000
H 4.810620 0.401683 0.000000
H 3.977725 -1.930161 0.000000
H 1.539387 -2.374461 0.000000
C -2.162677 1.231959 -0.697287
C -2.162677 1.231959 0.697287
H -1.997178 2.154339 -1.239198
H -1.997178 2.154339 1.239198
C -2.371672 0.042666 -1.394791
C -2.371672 0.042666 1.394791
H -2.365028 0.041924 -2.476999
H -2.365028 0.041924 2.476999
C -2.583834 -1.146382 -0.697392
C -2.583834 -1.146382 0.697392
H -2.743728 -2.069826 -1.238827
H -2.743728 -2.069826 1.238827

Table S2. Cartesian coordinates for the Cs over bond configuration optimized at the RI-
MP2/aug-cc-pVTZ level of theory.

2
 C -1.394553 0.000000 2.389368
C 1.394553 0.000000 2.389368
C -0.697329 1.207978 2.388568
C 0.697329 1.207978 2.388568
C -0.697329 -1.207978 2.388568
C 0.697329 -1.207978 2.388568
H -2.477039 0.000000 2.388623
H 2.477039 0.000000 2.388623
H -1.238197 2.145420 2.383305
H 1.238197 2.145420 2.383305
H -1.238197 -2.145420 2.383305
H 1.238197 -2.145420 2.383305
C 0.000000 0.000000 -0.994673
C 0.000000 0.000000 -3.784591
C 1.206727 0.000000 -1.692904
C -1.206727 0.000000 -1.692904
C 1.208097 0.000000 -3.087523
C -1.208097 0.000000 -3.087523
H 0.000000 0.000000 0.085836
H 0.000000 0.000000 -4.867080
H 2.142487 0.000000 -1.147848
H -2.142487 0.000000 -1.147848
H 2.144820 0.000000 -3.630108
H -2.144820 0.000000 -3.630108

Table S3. Cartesian coordinates for the C2v over atom configuration optimized at the RI-
MP2/aug-cc-pVTZ level of theory.

3
 C 0.000000 -1.394797 -2.389627
H 0.000000 -2.477000 -2.383535
C -1.207794 -0.697387 -2.390168
H -2.144910 -1.239055 -2.387520
C 1.207794 -0.697387 -2.390168
H 2.144910 -1.239055 -2.387520
C -1.207794 0.697387 -2.390168
H -2.144910 1.239055 -2.387520
C 1.207794 0.697387 -2.390168
H 2.144910 1.239055 -2.387520
C 0.000000 1.394797 -2.389627
H 0.000000 2.477000 -2.383535
C 0.000000 0.000000 0.990187
C 1.206613 0.000000 1.688450
H 2.142473 0.000000 1.143553
H 0.000000 0.000000 -0.090253
C 1.207987 0.000000 3.083017
H 2.144833 0.000000 3.625363
C 0.000000 0.000000 3.780156
H 0.000000 0.000000 4.862610
C -1.207987 0.000000 3.083017
H -2.144833 0.000000 3.625363
C -1.206613 0.000000 1.688450
H -2.142473 0.000000 1.143553

Table S4. Cartesian coordinates for the C2v over bond configuration optimized at the RI-
MP2/aug-cc-pVTZ level of theory.

4
 C 1.792137 0.254600 -1.393735
H 1.791807 0.254481 -2.476525
C 1.124318 1.261682 -0.696633
H 0.601714 2.040297 -1.237075
C 2.456147 -0.753966 -0.697659
H 2.974296 -1.535363 -1.239130
C 1.124318 1.261682 0.696633
H 0.601714 2.040297 1.237075
C 2.456147 -0.753966 0.697659
H 2.974296 -1.535363 1.239130
C 1.792137 0.254600 1.393735
H 1.791807 0.254481 2.476525
C -1.792137 -0.254600 1.393735
C -2.456147 0.753966 0.697659
H -2.974296 1.535363 1.239130
H -1.791807 -0.254481 2.476525
C -2.456147 0.753966 -0.697659
H -2.974296 1.535363 -1.239130
C -1.792137 -0.254600 -1.393735
H -1.791807 -0.254481 -2.476525
C -1.124318 -1.261682 -0.696633
H -0.601714 -2.040297 -1.237075
C -1.124318 -1.261682 0.696633
H -0.601714 -2.040297 1.237075

Table S5. Cartesian coordinates for the C2h parallel-displaced configuration optimized at the RI-
MP2/aug-cc-pVTZ level of theory.

5
 C 0.000000 -1.394202 0.000000
C -1.207415 -0.697101 0.000000
C -1.207415 0.697101 0.000000
C 0.000000 1.394202 0.000000
C 1.207415 0.697101 0.000000
C 1.207415 -0.697101 0.000000
H 0.000000 -2.476439 0.000000
H -2.144659 -1.238220 0.000000
H -2.144659 1.238220 0.000000
H 0.000000 2.476439 0.000000
H 2.144659 1.238220 0.000000
H 2.144659 -1.238220 0.000000

Table S6. Cartesian coordinates for the D6h monomer configuration optimized at the RI-
MP2/aug-cc-pVTZ level of theory.