Table S1: (R)MP2/aug-cc-pVDZ optimized structures and harmonic frequencies of DABCO0,+1 – Ar. Frequencies are in cm-1.
DABCO-Ar FORM I:
E (MP2) = -871.27769148997 Hartree
Frequencies21.5658 / 45.0469 / 52.9007
97.9824 / 325.3827 / 328.4032
416.8486 / 418.8485 / 571.3800
572.0629 / 587.0881 / 764.8090
801.5016 / 816.9921 / 829.1861
829.9878 / 915.3118 / 915.4368
986.2557 / 989.9216 / 1015.3196
1047.7564 / 1048.2215 / 1094.7977
1095.1519 / 1181.9569 / 1194.2739
1194.7204 / 1253.0949 / 1292.8902
1295.3018 / 1310.5375 / 1311.1821
1334.2152 / 1334.2447 / 1340.3524
1340.6004 / 1341.2061 / 1356.8092
1467.4191 / 1468.7781 / 1479.3355
1479.7180 / 1480.6996 / 1493.6979
3052.8329 / 3052.9884 / 3054.4815
3061.1485 / 3061.7637 / 3063.8236
3107.0627 / 3108.4745 / 3110.8035
3128.0102 / 3132.7666 / 3133.6804
DABCO-Ar FORM II:
E (MP2) = -871.27718434395 Hartree
Frequenciesi20.6165 / i20.6108 / 42.0434
101.6507 / 326.3617 / 326.3641
416.8316 / 416.8335 / 571.5684
571.5692 / 588.2368 / 763.3986
801.6840 / 817.0924 / 830.3367
830.3369 / 915.0298 / 915.0310
986.7380 / 988.6218 / 1015.4100
1047.4855 / 1047.4860 / 1094.8175
1094.8176 / 1181.4944 / 1194.9924
1194.9929 / 1252.4482 / 1292.1092
1292.1106 / 1310.9813 / 1310.9815
1334.6138 / 1334.6150 / 1340.2767
1340.2770 / 1340.5851 / 1357.4003
1469.1148 / 1469.1153 / 1480.5641
1480.8309 / 1480.8312 / 1494.4434
3052.1064 / 3052.2513 / 3052.2516
3060.5094 / 3060.5098 / 3062.7898
3106.1448 / 3107.9056 / 3107.9061
3126.9213 / 3132.0690 / 3132.0695
DABCO-Ar FORM III:
E (MP2) = -871.27804385741 Hartree
Frequencies21.7059 / 46.6971 / 51.5514
93.2831 / 325.9483 / 326.3487
416.0219 / 417.6141 / 571.0486
571.3886 / 587.5244 / 765.6494
800.9156 / 815.8823 / 828.6926
829.0139 / 914.7271 / 915.2130
984.8110 / 990.1593 / 1012.5456
1047.1146 / 1047.1536 / 1094.9475
1095.8308 / 1182.2843 / 1194.2730
1194.2856 / 1253.0115 / 1295.2074
1295.3088 / 1309.9675 / 1310.5269
1332.8459 / 1333.0182 / 1340.3868
1341.2614 / 1341.4025 / 1356.3518
1467.9670 / 1468.1816 / 1479.6723
1480.4253 / 1481.1671 / 1494.0320
3052.6942 / 3055.2385 / 3055.4239
3061.6032 / 3064.6056 / 3066.3329
3107.5056 / 3110.8515 / 3112.0014
3129.5629 / 3134.4427 / 3136.1759
DABCO+-Ar FORM I:
E (RMP2) = -871.02751945217 Hartree
Frequencies26.0090 / 46.9250 / 60.4171
66.6180 / 352.0583 / 354.5365
450.6524 / 452.8299 / 536.2452
537.4523 / 684.9703 / 764.0661
764.9036 / 811.1372 / 821.8188
854.4009 / 866.5598 / 866.8108
907.8811 / 1010.4961 / 1059.9701
1060.0752 / 1083.2910 / 1083.7620
1154.2576 / 1155.2991 / 1169.6216
1180.9013 / 1242.7798 / 1242.8361
1277.1720 / 1279.2548 / 1282.6954
1301.0018 / 1359.3303 / 1359.4350
1369.1648 / 1369.7470 / 1469.1783
1471.4834 / 1479.2803 / 1484.1657
1486.1085 / 1526.3592 / 2456.3036
3109.0434 / 3110.9311 / 3115.6525
3116.3827 / 3118.7663 / 3138.6041
3183.7554 / 3187.0007 / 3190.1815
3201.9735 / 3206.4888 / 3208.8236
DABCO+-Ar FORM II:
E (RMP2) = -871.02682309233 Hartree
Frequenciesi48.4281 / i21.3579 / i21.3547
48.7901 / 350.3413 / 350.3413
451.1413 / 451.1414 / 535.7878
535.7879 / 686.5838 / 762.2879
762.2883 / 810.2148 / 822.5179
852.7859 / 866.4386 / 866.4386
907.0796 / 1007.5153 / 1063.8111
1063.8115 / 1082.8853 / 1082.8854
1153.6441 / 1153.6442 / 1169.7465
1178.6469 / 1243.4978 / 1243.4979
1277.1646 / 1277.1647 / 1280.6306
1300.9843 / 1360.2269 / 1360.2270
1370.5579 / 1370.5581 / 1470.0747
1470.0748 / 1479.3412 / 1485.7209
1485.7210 / 1526.5520 / 2403.6951
3108.8374 / 3108.8375 / 3115.7153
3115.7154 / 3117.1805 / 3136.5939
3183.0658 / 3187.1623 / 3187.1624
3201.4755 / 3206.7754 / 3206.7756
DABCO+-Ar FORM III:
E (RMP2) = -871.02833327949 Hartree
Frequencies32.2005 / 43.6534 / 49.7043
61.6266 / 352.3281 / 352.7307
450.5436 / 451.6182 / 535.5323
535.6358 / 685.1398 / 762.5294
762.7971 / 810.6635 / 822.3618
853.6924 / 866.5606 / 866.8178
907.8117 / 1006.5864 / 1062.4374
1062.9944 / 1082.6270 / 1082.8599
1153.2560 / 1153.7417 / 1170.8438
1179.3861 / 1243.0038 / 1243.8568
1277.2739 / 1277.7954 / 1282.6386
1301.4090 / 1359.7906 / 1360.2417
1370.2518 / 1370.8546 / 1469.5078
1469.6260 / 1479.4124 / 1485.3808
1485.5431 / 1526.4375 / 2472.7304
3109.8880 / 3111.8446 / 3116.0889
3117.6089 / 3118.7528 / 3139.3816
3184.6236 / 3188.8016 / 3190.6022
3202.8434 / 3207.7316 / 3208.9600
Table S2: (R)MP2/aug-cc-pVDZ optimized structures and harmonic frequencies of DABCO0,+1 – Ar2. Frequencies are in cm-1.
DABCO-Ar2 FORM I:
E (MP2) = -1398.2352554669 Hartree
Frequenciesi16.9994 / 16.6135 / 21.4605
41.4228 / 51.3807 / 56.0009
105.0816 / 326.6878 / 328.9928
417.5043 / 418.7713 / 571.7780
572.0918 / 588.5485 / 764.0762
801.4574 / 817.6765 / 829.1428
830.2770 / 915.2063 / 915.8319
986.8043 / 989.0598 / 1015.9028
1047.9006 / 1048.2476 / 1094.4548
1094.8682 / 1181.5632 / 1194.3713
1195.0331 / 1252.8056 / 1291.8554
1294.5473 / 1310.2694 / 1310.9297
1334.4586 / 1334.7438 / 1340.1581
1340.3696 / 1341.0323 / 1356.6311
1467.4544 / 1468.7150 / 1479.1982
1479.5461 / 1480.5520 / 1493.6597
3051.6524 / 3051.9017 / 3054.3114
3060.0795 / 3060.9898 / 3063.3092
3106.0383 / 3107.4088 / 3110.7871
3127.0268 / 3131.5981 / 3133.2500
DABCO-Ar2 FORM II:
E (MP2) = -1398.2357543197 Hartree
Frequenciesi6.5542 / 18.5368 / 34.5017
47.2260 / 49.9947 / 57.2681
99.9194 / 327.0439 / 328.0800
415.9859 / 418.0253 / 571.2998
571.8033 / 588.4864 / 765.4980
801.4853 / 816.4445 / 828.8998
830.0891 / 914.7850 / 916.2848
985.2263 / 990.1288 / 1013.1497
1047.1596 / 1047.4658 / 1094.9684
1095.7844 / 1182.3679 / 1194.2763
1194.9324 / 1253.3488 / 1294.6294
1294.9735 / 1310.1806 / 1310.4901
1333.3248 / 1333.6449 / 1340.6617
1341.2114 / 1341.4362 / 1356.5098
1468.0996 / 1468.3555 / 1479.4139
1480.4832 / 1481.1408 / 1494.0086
3051.6869 / 3055.1870 / 3055.3198
3060.7753 / 3064.0383 / 3065.8575
3106.6209 / 3110.6473 / 3111.8543
3128.7753 / 3133.7883 / 3135.6704
DABCO-Ar2 FORM III:
E (MP2) = -1398.2324588825 Hartree
Frequencies14.2093 / 19.3676 / 41.2172
42.6858 / 57.8192 / 58.3786
87.6381 / 325.3544 / 328.7985
416.3768 / 420.1610 / 571.0603
572.1301 / 587.9488 / 767.0318
800.9289 / 816.3138 / 827.8684
828.3401 / 914.8850 / 915.2786
984.2580 / 990.6757 / 1011.9620
1047.4527 / 1047.8705 / 1095.4966
1096.1192 / 1182.7325 / 1193.7578
1194.2079 / 1253.4632 / 1296.3732
1298.5809 / 1309.6142 / 1309.7601
1332.0501 / 1332.4070 / 1340.8306
1341.9876 / 1342.1665 / 1355.5404
1465.7240 / 1467.4153 / 1478.5486
1478.9095 / 1480.6483 / 1492.7569
3053.7237 / 3054.9439 / 3055.1807
3062.3364 / 3064.2330 / 3066.0795
3109.2671 / 3111.0205 / 3111.7694
3130.1157 / 3134.6580 / 3135.9015
DABCO-Ar2 FORM III (deformed):
E (MP2) = -1398.2356773558 Hartree
Frequencies14.2115 / 19.3819 / 41.2337
42.7742 / 57.8773 / 58.4117
87.7776 / 325.3697 / 328.8254
416.3582 / 420.1793 / 571.0485
572.1474 / 587.9537 / 767.0229
800.9159 / 816.3102 / 827.8559
828.3266 / 914.8729 / 915.2363
984.2536 / 990.6345 / 1011.9569
1047.4545 / 1047.8682 / 1095.4900
1096.1009 / 1182.7197 / 1193.7569
1194.2006 / 1253.4572 / 1296.4016
1298.5546 / 1309.6099 / 1309.7587
1332.0353 / 1332.4202 / 1340.8187
1341.9848 / 1342.1628 / 1355.5364
1465.7293 / 1467.4197 / 1478.5468
1478.9075 / 1480.6603 / 1492.7609
3053.7203 / 3054.9529 / 3055.1663
3062.3278 / 3064.2126 / 3066.0570
3109.2548 / 3111.0029 / 3111.7203
3130.0908 / 3134.6354 / 3135.8474
DABCO-Ar2 FORM IV:
E (MP2) = -1398.2360847768 Hartree
Frequenciesi42.3924 / 23.5322 / 36.2330
48.3330 / 50.1086 / 54.6145
60.5069 / 322.8724 / 323.1304
417.0043 / 418.8202 / 570.3023
570.3152 / 588.8973 / 768.9630
800.5034 / 814.6171 / 826.5319
826.9015 / 914.1534 / 914.5957
981.0803 / 992.4403 / 1003.3288
1045.8119 / 1045.8506 / 1096.1243
1097.2193 / 1183.3444 / 1192.4848
1192.6373 / 1252.1551 / 1303.5238
1303.6883 / 1306.8393 / 1307.1250
1327.3430 / 1327.5005 / 1339.7902
1343.8665 / 1343.8757 / 1354.0196
1463.4268 / 1463.5337 / 1478.8512
1479.4097 / 1479.6634 / 1491.8749
3055.4959 / 3055.5634 / 3060.2731
3063.4977 / 3064.6232 / 3068.1686
3110.0616 / 3111.6628 / 3114.9837
3131.1115 / 3135.4441 / 3137.2904
DABCO-Ar2 FORM IV (deformed):
E (MP2) = -1398.2360993483 Hartree
Frequencies19.5264 / 29.7717 / 37.6171
48.0637 / 54.2371 / 60.0558
73.2634 / 325.5120 / 325.7362
416.4996 / 418.2452 / 570.7543
570.8884 / 588.3782 / 767.8152
800.4141 / 815.0984 / 827.0715
827.4740 / 914.3318 / 914.7833
982.6199 / 991.1046 / 1007.8096
1046.4640 / 1046.5280 / 1095.5568
1096.5550 / 1183.0004 / 1193.3589
1193.4770 / 1252.8429 / 1299.4579
1299.6435 / 1308.3462 / 1308.7014
1330.0354 / 1330.0551 / 1339.9268
1342.8706 / 1342.9222 / 1354.7754
1465.7527 / 1465.9009 / 1479.1752
1480.1855 / 1480.2259 / 1492.8938
3055.1815 / 3055.3280 / 3059.9852
3063.8937 / 3064.8706 / 3067.8770
3110.2223 / 3111.6246 / 3115.2616
3131.3697 / 3135.6364 / 3137.4410
DABCO-Ar2 FORM V:
E (MP2) = -1398.2353191232 Hartree
Frequencies10.8746 / 27.5559 / 39.1186
49.1317 / 51.0346 / 56.7258
94.3242 / 326.5401 / 329.4428
418.2513 / 420.2262 / 571.8442
572.4893 / 587.5254 / 766.1988
801.4545 / 817.4327 / 828.3862
829.2257 / 915.4623 / 915.5894
985.7808 / 990.4321 / 1015.1013
1048.3613 / 1048.7949 / 1095.2030
1095.5553 / 1182.3914 / 1194.0536
1194.4861 / 1253.7266 / 1295.0859
1297.2927 / 1310.0560 / 1310.7189
1333.6112 / 1333.7246 / 1341.0751
1341.3180 / 1341.6018 / 1356.0786
1466.1344 / 1467.3900 / 1478.2329
1478.7518 / 1479.5555 / 1492.3411
3052.4865 / 3053.9603 / 3054.1863
3061.1222 / 3062.0030 / 3063.8870
3107.1766 / 3109.9449 / 3110.8324
3128.2846 / 3133.0479 / 3133.8278
DABCO+-Ar2 FORM III:
E (MP2) = -1397.9869528595 Hartree
Frequencies17.9483 / 25.7376 / 39.2234
52.1909 / 53.4181 / 58.6021
68.6847 / 352.4433 / 354.3549
450.7257 / 454.0925 / 535.4945
536.8871 / 685.1825 / 762.6991
763.2023 / 810.8794 / 822.4215
854.3201 / 866.2472 / 866.7376
908.6444 / 1006.9058 / 1062.5005
1062.7529 / 1082.8588 / 1083.1728
1152.9770 / 1153.3883 / 1170.5272
1179.0801 / 1242.9108 / 1243.6704
1275.8689 / 1277.2349 / 1282.0004
1301.1422 / 1359.7490 / 1360.1428
1369.7610 / 1371.0138 / 1467.2679
1469.3105 / 1478.4104 / 1483.3325
1485.4463 / 1525.2768 / 2478.9650
3111.3219 / 3111.4185 / 3117.2272
3117.5322 / 3118.9455 / 3139.7951
3186.0233 / 3190.0447 / 3190.1577
3203.5155 / 3208.4258 / 3209.0272
DABCO+-Ar2 FORM IV:
E (MP2) = -1397.9877949582 Hartree
Frequencies26.3246 / 37.3084 / 49.6834
57.8076 / 61.9003 / 64.4974
67.8461 / 354.3721 / 354.8970
450.8277 / 451.9124 / 535.5101
535.5702 / 685.0798 / 763.1097
763.1688 / 810.7235 / 822.2318
853.9221 / 866.5859 / 866.8178
907.8264 / 1006.2588 / 1062.4454
1062.9526 / 1082.8995 / 1083.1909
1152.9492 / 1153.4936 / 1171.4122
1179.4107 / 1242.4884 / 1243.5760
1276.3803 / 1277.2391 / 1282.5053
1301.0482 / 1359.9609 / 1360.4039
1370.5813 / 1371.1714 / 1469.0556
1469.1995 / 1478.6519 / 1484.9706
1484.9899 / 1525.8612 / 2479.9176
3111.3265 / 3113.6770 / 3117.1109
3117.9248 / 3119.9800 / 3139.7661
3186.7107 / 3189.8154 / 3192.6206
3203.9001 / 3208.3649 / 3209.9919
DABCO+-Ar2 FORM V:
E (MP2) = -1397.9861342230 Hartree
Frequenciesi37.3422 / 13.0507 / 35.2048
38.0553 / 52.8258 / 56.5082
64.4664 / 350.9474 / 353.1991
452.3832 / 454.5938 / 536.1960
537.4376 / 685.3465 / 762.5498
763.2598 / 811.1579 / 822.5449
854.8349 / 866.1164 / 866.3917
909.6244 / 1007.5975 / 1062.6072
1062.6620 / 1082.8938 / 1083.2918
1152.5398 / 1153.5631 / 1169.5971
1178.4679 / 1243.4358 / 1243.5145
1275.2236 / 1276.7942 / 1281.5149
1301.2205 / 1359.6545 / 1359.8651
1369.5052 / 1370.3600 / 1466.3748
1468.2823 / 1478.2159 / 1482.7825
1484.6553 / 1524.6254 / 2478.9196
3109.5680 / 3111.4617 / 3115.9168
3118.0067 / 3119.1557 / 3140.2117
3184.1130 / 3188.7607 / 3190.4934
3202.7093 / 3207.8542 / 3209.4313
Table S3: (R)MP2/aug-cc-pVDZ optimized structures and harmonic frequencies of DABCO0,+1 – Ar3. Frequencies are in cm-1.
DABCO-Ar3 FORM I:
E (MP2) = -1925.1942559507 Hartree
Frequencies22.0978 / 22.0983 / 27.3303
29.5520 / 44.8061 / 48.1786
48.1993 / 55.9679 / 55.9700
68.9742 / 324.7243 / 324.7299
417.8177 / 417.8225 / 570.1648
570.1680 / 588.6747 / 768.5463
799.7617 / 813.8470 / 825.9852
825.9907 / 913.1983 / 913.2126
980.8162 / 990.8888 / 1002.6843
1045.2061 / 1045.2176 / 1095.2790
1095.2992 / 1183.1221 / 1192.1271
1192.1305 / 1251.8717 / 1302.8313
1302.8347 / 1306.2918 / 1306.2986
1326.9004 / 1326.9049 / 1339.1360
1343.4653 / 1343.4661 / 1352.9710
1463.4466 / 1463.4484 / 1478.9217
1479.6976 / 1479.6997 / 1492.2367
3059.4012 / 3059.6606 / 3059.6621
3066.1707 / 3066.1728 / 3068.7888
3112.7513 / 3114.7592 / 3114.7623
3132.4837 / 3137.2701 / 3137.2729
DABCO-Ar3 FORM II:
E (MP2) = -1925.1928472731 Hartree
Frequenciesi76.2296 / 12.2118 / 12.2120
26.1856 / 41.6457 / 46.5014
50.4440 / 50.4529 / 57.8845
57.8867 / 323.3302 / 323.3316
422.1102 / 422.1122 / 571.6297
571.6305 / 589.3416 / 770.8789
801.3996 / 816.8972 / 826.4281
826.4293 / 915.3782 / 915.3799
981.3165 / 992.8398 / 1007.4841
1048.2336 / 1048.2341 / 1098.0200
1098.0213 / 1183.9937 / 1192.2915
1192.2924 / 1252.3584 / 1303.8957
1303.8973 / 1308.7946 / 1308.7958
1328.6098 / 1328.6110 / 1341.8316
1344.7430 / 1344.7443 / 1353.5057
1460.5189 / 1460.5198 / 1475.6534
1476.0028 / 1476.0036 / 1487.4993
3052.5645 / 3052.5690 / 3052.5696
3061.4309 / 3061.4314 / 3063.9171
3107.0947 / 3109.5708 / 3109.5717
3128.7093 / 3133.6968 / 3133.6977
DABCO-Ar3 FORM III:
E (MP2) = -1925.1945006287 Hartree
Frequenciesi34.9364 / 12.1701 / 21.2074
22.0900 / 46.6570 / 49.0021
53.8618 / 57.3414 / 60.9877
74.9152 / 321.0900 / 329.8011
418.2668 / 421.3703 / 570.1929
571.5472 / 589.0946 / 769.7670
800.7364 / 815.4085 / 825.9480
827.0368 / 913.9120 / 915.1481
981.2847 / 992.2855 / 1004.5847
1046.5017 / 1047.0055 / 1096.3188
1097.5646 / 1183.8952 / 1192.4693
1192.7012 / 1252.8681 / 1303.5579
1304.0995 / 1306.9464 / 1308.4357
1327.4991 / 1328.7345 / 1340.7000
1344.0344 / 1344.6552 / 1353.6469
1462.6091 / 1463.0331 / 1478.0251
1478.6386 / 1479.0022 / 1491.0494
3053.9130 / 3054.0097 / 3062.1096
3063.5427 / 3064.8210 / 3071.5339
3108.4356 / 3109.8909 / 3120.1034
3130.2170 / 3134.0569 / 3140.0242
DABCO-Ar3 FORM III (deformed):
E (MP2) = -1925.1945160709 Hartree
Frequencies11.5017 / 14.0187 / 21.0669
37.8219 / 40.5279 / 48.4852
56.8511 / 59.5280 / 75.1981
83.2201 / 323.8217 / 332.3774
417.7327 / 420.4774 / 570.8435
571.9897 / 588.4740 / 768.5345
800.5940 / 815.9791 / 826.5616
827.4803 / 913.9601 / 915.1389
982.9894 / 990.8821 / 1009.1154
1047.2399 / 1047.7576 / 1095.5754
1096.9711 / 1183.4734 / 1193.3953
1193.6298 / 1253.6102 / 1299.2294
1300.9432 / 1308.3372 / 1309.3634
1330.3573 / 1331.1887 / 1340.8082
1342.8907 / 1343.5818 / 1354.4993
1465.2111 / 1465.5117 / 1478.3553
1479.3394 / 1479.8572 / 1492.1765
3053.4245 / 3053.6005 / 3062.4797
3063.8454 / 3065.2272 / 3071.7118
3108.3566 / 3109.6276 / 3120.6771
3130.3130 / 3134.0606 / 3140.3061
DABCO+-Ar3 FORM I:
E (MP2) = -1924.9472628043 Hartree
Frequencies *6.2213 / 6.2213 / 7.1850
14.9353 / 14.9355 / 17.2491
21.4060 / 21.4066 / 22.3527
110.6494 / 394.5499 / 394.5500
490.4820 / 490.4821 / 598.8142
598.8142 / 700.0233 / 700.0235
733.9031 / 851.7212 / 888.1553
910.4335 / 931.1983 / 931.1983
976.1932 / 1086.8130 / 1086.8130
1112.6122 / 1166.7569 / 1166.7569
1259.2775 / 1259.2775 / 1267.4642
1284.9956 / 1335.2754 / 1335.2754
1349.2376 / 1400.3665 / 1400.3665
1428.7967 / 1486.2736 / 1486.2737
1486.9187 / 1486.9188 / 1538.3441
1609.5692 / 1609.5692 / 1621.2276
1621.2276 / 1664.9806 / 1732.8968
3250.2766 / 3250.2767 / 3259.4790
3259.4791 / 3262.1135 / 3268.2618
3314.0396 / 3321.3716 / 3321.3717
3332.4606 / 3342.1721 / 3342.1722
* computed at the HF/aug-cc-pVDZ level.