6-Carbonyl-2,4-cyclohexadien-1-one / ms-TPES for ground + 1st excited states
E I
7.9996 0.334
8.005 -0.666
8.0117 0.0
8.016 -0.333
8.0199 -0.333
8.0264 1.33
8.0322 0.0
8.0342 2.0
8.0431 1.0
8.0464 -0.999
8.0492 1.67
8.0549 3.0
8.0589 0.334
8.0646 1.67
8.0712 1.67
8.0756 -0.332
8.0813 -1.67
8.0857 2.0
8.0914 0.667
8.0972 4.67
8.1007 2.0
8.1055 2.34
8.109 3.0
8.1149 2.0
8.1193 2.0
8.1238 2.33
8.1276 4.0
8.1364 1.0
8.1409 4.33
8.1441 -2.66
8.1505 4.33
8.1559 1.0
8.1619 1.0
8.1643 4.0
8.1703 2.67
8.1759 3.0
8.1803 4.67
8.1885 2.67
8.1911 3.34
8.1965 3.0
8.2007 3.67
8.2064 3.67
8.2106 -0.996
8.2131 7.67
8.2204 10.7
8.2258 3.67
8.2302 18.3
8.2363 -0.663
8.2382 9.67
8.2471 15.3
8.2492 13.1
8.2569 12.7
8.2602 17.0
8.2654 23.0
8.2726 40.3
8.2753 51.7
8.2821 53.7
8.2857 48.4
8.2908 47.7
8.295 27.0
8.2992 33.7
8.3027 69.0
8.31 83.0
8.3155 94.4
8.3202 130.0
8.3245 242.0
8.3354 597.0
8.3369 681.0
8.3401 705.0
8.345 486.0
8.3487 453.0
8.3559 250.0
8.3596 173.0
8.3647 160.0
8.3695 144.0
8.3752 158.0
8.3822 294.0
8.3867 258.0
8.3901 350.0
8.3946 380.0
8.3997 338.0
8.4053 277.0
8.412 271.0
8.415 283.0
8.4215 214.0
8.4269 187.0
8.431 176.0
8.438 196.0
8.4413 194.0
8.4456 220.0
8.4496 198.0
8.4565 204.0
8.4608 233.0
8.4649 268.0
8.4687 266.0
8.475 243.0
8.4788 237.0
8.4845 260.0
8.4898 236.0
8.4962 307.0
8.5007 366.0
8.5048 403.0
8.5105 427.0
8.5124 423.0
8.5205 377.0
8.5247 309.0
8.5295 355.0
8.5326 328.0
8.5414 288.0
8.5455 261.0
8.5506 211.0
8.5552 263.0
8.5594 287.0
8.5656 304.0
8.5702 331.0
8.5731 328.0
8.5793 271.0
8.5854 299.0
8.5911 288.0
8.596 255.0
8.6 290.0
8.6046 269.0
8.6109 263.0
8.6145 320.0
8.62 313.0
8.6258 270.0
8.6306 206.0
8.6341 276.0
8.6423 279.0
8.6488 261.0
8.6445 260.0
8.6543 256.0
8.6588 275.0
8.664 277.0
8.6693 281.0
8.6744 282.0
8.6804 292.0
8.687 254.0
8.6902 277.0
8.6948 290.0
8.7006 267.0
8.7038 350.0
8.7085 275.0
8.7158 284.0
8.7193 257.0
8.7232 276.0
8.732 207.0
8.7359 217.0
8.7411 241.0
8.7462 211.0
8.751 304.0
8.757 236.0
8.7605 227.0
8.7651 215.0
8.7711 260.0
8.7746 227.0
8.7798 193.0
8.7854 276.0
8.7919 236.0
8.7949 255.0
8.8007 196.0
8.8061 269.0
8.8121 223.0
8.8161 197.0
8.8202 210.0
8.8236 184.0
8.8304 171.0
8.8345 221.0
8.839 233.0
8.846 209.0
8.8508 208.0
8.8559 188.0
8.8581 240.0
8.8633 193.0
8.8703 188.0
8.8762 195.0
8.8798 231.0
8.8849 224.0
8.8903 212.0
8.8947 219.0
8.9002 194.0
8.905 215.0
8.9102 207.0
8.9152 180.0
8.9184 216.0
8.9281 199.0
8.9298 163.0
8.9361 177.0
8.939 186.0
8.9456 217.0
8.9499 200.0
8.9566 171.0
8.9611 157.0
8.9646 147.0
8.9689 203.0
8.9739 162.0
8.9805 155.0
8.985 201.0
8.9907 164.0
8.995 155.0
9.0001 171.0
9.0036 156.0
9.0091 164.0
9.0157 130.0
9.0203 131.0
9.024 171.0
9.0311 181.0
9.0366 148.0
9.0411 188.0
9.0459 198.0
9.0506 153.0
9.055 141.0
9.0595 169.0
9.0645 135.0
9.0683 170.0
9.0774 169.0
9.0788 164.0
9.0848 181.0
9.09 148.0
9.0954 167.0
9.1004 173.0
9.1056 174.0
9.1108 146.0
9.1148 209.0
9.1186 152.0
9.1254 174.0
9.1291 157.0
9.1341 168.0
9.142 180.0
9.1442 193.0
9.1502 212.0
9.1543 158.0
9.16 230.0
9.1652 298.0
9.1732 375.0
9.176 493.0
9.1811 534.0
9.1844 555.0
9.1903 635.0
9.1958 582.0
9.2027 492.0
9.2068 469.0
9.2089 397.0
9.2165 337.0
9.2197 327.0
9.2255 292.0
9.2323 248.0
9.235 226.0
9.2401 296.0
9.244 290.0
9.2488 273.0
9.2548 277.0
9.2604 284.0
9.2678 250.0
9.2693 247.0
9.2749 202.0
9.2784 278.0
9.2861 234.0
9.2903 303.0
9.2963 300.0
9.3011 323.0
9.3043 335.0
9.312 338.0
9.3168 437.0
9.3219 515.0
9.3284 574.0
9.3303 597.0
9.3347 611.0
9.3421 667.0
9.3459 713.0
9.3501 598.0
9.3564 612.0
9.3611 547.0
9.3649 511.0
9.367 486.0
9.3766 414.0
9.38 354.0
9.3855 325.0
9.3895 350.0
9.3951 298.0
9.3981 318.0
9.4062 293.0
9.4087 322.0
9.4139 299.0
9.4218 297.0
9.431 307.0
9.4323 313.0
9.4364 266.0
9.4411 323.0
9.4448 349.0
9.4485 290.0
9.456 320.0
9.4599 396.0
9.4666 407.0
9.4694 421.0
9.4751 464.0
9.4788 473.0
9.4861 455.0
9.4911 502.0
9.4944 501.0
9.5016 436.0
9.504 486.0
9.5084 502.0
9.5156 370.0
9.5213 325.0
9.5213 303.0
9.5296 294.0
9.5353 268.0
9.5395 281.0
9.5452 327.0
9.5538 285.0
9.558 278.0
9.5613 250.0
9.5648 232.0
9.5699 234.0
9.5759 225.0
9.579 300.0
9.5865 213.0
9.5907 270.0
9.5934 258.0
9.6008 264.0
9.6065 286.0
9.6108 317.0
9.6146 310.0
9.6217 286.0
9.6271 340.0
9.6307 308.0
9.6363 362.0
9.641 298.0
9.6441 305.0
9.6504 309.0
9.6567 271.0
9.6606 284.0
9.6635 258.0
9.6723 277.0
9.6752 253.0
9.68 225.0
9.6868 242.0
9.6918 219.0
9.697 243.0
9.6986 192.0
9.7056 205.0
9.7127 188.0
9.7145 127.0
9.7209 230.0
9.7275 170.0
9.7303 208.0
9.7351 180.0
9.7404 204.0
9.7454 98.7
9.7486 145.0
9.7573 187.0
9.7564 207.0
9.7661 217.0
9.7686 183.0
9.7758 222.0
9.7802 190.0
9.7841 148.0
9.7906 179.0
9.7968 176.0
9.7994 165.0
9.804 197.0
9.8108 228.0
9.8173 123.0
9.8191 135.0
9.8261 182.0
9.8306 176.0
9.8348 176.0
9.8415 163.0
9.8453 193.0
9.8504 163.0
9.8528 180.0
9.8587 173.0
9.8655 181.0
9.8706 159.0
9.8735 140.0
9.8817 164.0
9.886 155.0
9.889 168.0
9.8975 148.0
9.8997 162.0
9.9073 179.0
9.9082 162.0
9.9137 145.0
9.9194 157.0
9.9241 151.0
9.9301 172.0
9.9365 166.0
9.9406 177.0
9.9446 154.0
9.9494 162.0
9.9559 119.0
9.9599 132.0
9.964 178.0
9.9736 166.0
9.9714 148.0
9.9789 122.0
9.9866 128.0
9.9893 171.0
9.995 146.0
9.9991 116.0