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Table 2

Comparison of experimental and predicted ab initio energies in Ryd from our different AUTOSTRUCTURE target expansions for O.

Conf. Term Exp. CI-A CI-B CI-C CI-D CI-E CI-F CI-G CI-H CI-I CI-J
2p4 3P 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2p4 1D 0.1425 0.1603 0.1607 0.1601 0.1595 0.1601 0.1603 0.1610 0.1611 0.1592 0.1601
2p4 1S 0.3059 0.3470 0.4438 0.4455 0.3351 0.4424 0.4432 0.4436 0.4436 0.4403 0.3360
2p33s 5So 0.6702 0.6564 0.5895 0.6026 0.6675 0.6615 0.6568 0.5990 0.5968 0.6561 0.6555
2p33s 3So 0.6977 0.6904 0.6256 0.6375 0.7005 0.6949 0.6911 0.6347 0.6352 0.6870 0.6878
2p33p 5P 0.7874 0.7726 0.7036 0.7152 0.7823 0.7765 0.7728 0.7131 0.7131 0.7870 0.7751
2p33p 3P 0.8056 0.7931 0.7259 0.7381 0.8036 0.7988 0.7935 0.7380 0.7379 0.8229 0.7989
2p34s 5So 0.8680 0.8506 0.8554 0.7946 0.8607 0.8558 0.8510 0.8093 0.8095 0.8619 0.8554
2p34s 3So 0.8748 0.8598 0.8655 0.8050 0.8696 0.8660 0.8603 0.8099 0.8101 0.8691 0.8639
2p33d 5Do 0.8857 0.8677 0.7992 0.8272 0.8776 0.8719 0.8681 0.8711 0.8710 0.8699 0.8698
2p33d 3Do 0.8863 0.8685 0.7999 0.8305 0.8783 0.8726 0.8689 0.8791 0.8778 0.8699 0.8706
2p33s 3Do 0.9197 0.9407 0.8751 0.8912 0.9549 0.9486 0.9414 0.8808 0.8807 0.9375 0.9352
2p33p 3P 0.8056 1.0634 0.9974 1.0130 1.0774 1.0718 1.0640 1.0064 1.0064 1.0931 1.0645
2p33d 3D 0.8863 1.1425 1.0753 1.1075 1.1558 1.1497 1.1432 1.0826 1.0830 1.1441 1.1435
2p33p 3P 0.8056 1.2409 1.2128 1.2310 1.1738 1.2508 1.2417 1.2133 1.2133 1.2592 1.2342
2p33d 3Do 0.8863 1.3259 1.2978 1.3339 1.2577 1.3354 1.3268 1.2988 1.2991 1.3243 1.3210

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