id i64 | bond_length_angstrom f64 | mo_energy_0 f64 | mo_energy_1 f64 | mo_energy_2 f64 | mo_energy_3 f64 | mo_energy_4 f64 | mo_energy_5 f64 | mo_energy_6 f64 | mo_energy_7 f64 | mo_energy_8 f64 | mo_energy_9 f64 | t1_diagnostic f64 | d1_diagnostic f64 | energy_hf f64 | energy_mp2 f64 | energy_cisd f64 | energy_ccsd f64 | energy_ccsd_t f64 | energy_fci f64 | energy_casci_4_2 f64 | energy_casci_5_4 f64 | energy_casci_6_6 f64 | energy_casci_7_8 f64 | energy_casscf_4_2 f64 | energy_casscf_5_4 f64 | energy_casscf_6_6 f64 | energy_casscf_7_8 f64 | entropy_mp2 f64 | entropy_cisd f64 | entropy_ccsd f64 | entropy_fci f64 | entropy_casci_4_2 f64 | entropy_casci_5_4 f64 | entropy_casci_6_6 f64 | entropy_casci_7_8 f64 | entropy_casscf_4_2 f64 | entropy_casscf_5_4 f64 | entropy_casscf_6_6 f64 | entropy_casscf_7_8 f64 | energy_cs_dd_5q f64 | energy_nc f64 | entropy_cs_dd_5q f64 | energy_cs_vqe_mean f64 | energy_cs_vqe_std f64 | has_experimental_data bool |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0 | 0.8000000000000000 | -15.740045087364168 | -15.706385989075617 | -1.7351704880194440 | -0.8341174010895119 | -0.8341174010895107 | -0.6933464816165401 | -0.6225260394601498 | 0.45527161867503000 | 0.45527161867503060 | 2.2003481745706160 | 0.0016323047512141458 | 0.0043186724355817950 | -106.68080245664656 | -106.75726655854317 | -106.76330922260529 | -106.76517474914198 | -106.76595090791453 | -106.76630791562259 | -106.69641744818003 | -106.73134965792799 | -106.74999156308483 | -106.75924308520803 | -106.69641756740874 | -106.73135062136856 | -106.75153627559547 | -106.76077592414298 | 0.14270707401382432 | 0.16379409825580554 | 0.17270556949887650 | 0.17948847238593005 | 0.052142440805655300 | 0.12946322502068340 | 0.14691647518792453 | 0.16992653085467685 | 0.052143950658279606 | 0.12947268934306985 | 0.14714170826139325 | 0.17034604022325187 | -106.74564762315029 | -106.69607434034566 | 0.15788268500422437 | -106.76456931309474 | 0.046335662795512454 | True |
1 | 0.8075471698113208 | -15.729055771766678 | -15.697827359708688 | -1.7289408344798416 | -0.8259739430279150 | -0.8259739430279140 | -0.6936582226664860 | -0.6202108605794764 | 0.44974579145484794 | 0.44974579145484894 | 2.1591100537938220 | 0.0016718910977059117 | 0.0044234080637126340 | -106.73243435152213 | -106.81030036288975 | -106.81625948122604 | -106.81820673944921 | -106.81900142034424 | -106.81937516100777 | -106.74839858903424 | -106.78396457543728 | -106.80304381931919 | -106.81230476110926 | -106.74839871748384 | -106.78396559578248 | -106.80455739294808 | -106.81379340749606 | 0.14600785155631530 | 0.16682811948660373 | 0.17614872448667318 | 0.18314223496734697 | 0.053709827077769670 | 0.13265847730148897 | 0.15049541849461473 | 0.17345554241291000 | 0.053711462182056094 | 0.13266854436989330 | 0.15075136167674820 | 0.17385046911996863 | -106.79831902786054 | -106.74804943953060 | 0.16103983966503560 | None | None | False |
2 | 0.8150943396226416 | -15.718532124556019 | -15.689555549791494 | -1.7225479983721420 | -0.8179180742283604 | -0.8179180742283582 | -0.6940012344056494 | -0.6179030656428864 | 0.44428731110654190 | 0.44428731110654340 | 2.1190329802256510 | 0.0017119114477936379 | 0.0045292919574265060 | -106.78152523647941 | -106.86081317269321 | -106.86667960815888 | -106.86871150061430 | -106.86952495334103 | -106.86991623790922 | -106.79784651027224 | -106.83405491474390 | -106.85357049653577 | -106.86283981400628 | -106.79784664869113 | -106.83405599531349 | -106.85505344156357 | -106.86428568272936 | 0.14937818102600942 | 0.16990043726434320 | 0.17964589106558243 | 0.18685598073594697 | 0.055322259391603480 | 0.13592087424366040 | 0.15414596007578807 | 0.17704537600301812 | 0.055324017412228484 | 0.13593155614201900 | 0.15442882556260082 | 0.17741913655130445 | -106.84846684850139 | -106.79749142675198 | 0.16425866915367043 | None | None | False |
3 | 0.8226415094339623 | -15.708451841282100 | -15.681561675786414 | -1.7160032859900936 | -0.8099492122354230 | -0.8099492122354219 | -0.6943746609648477 | -0.6156038263702756 | 0.43889524819143880 | 0.43889524819144030 | 2.0800546429505546 | 0.0017524110496364741 | 0.0046364438320997976 | -106.82817864740842 | -106.90890940534254 | -106.91467356930812 | -106.91679310452344 | -106.91762558456121 | -106.91803526498693 | -106.84486490933936 | -106.88172436655061 | -106.90167551225571 | -106.91095226613766 | -106.84486505853580 | -106.88172551085985 | -106.90312848437233 | -106.91235678598275 | 0.15282010879037930 | 0.17301160635311072 | 0.18319807310491387 | 0.19063095943273248 | 0.056980835709730450 | 0.13925139224311434 | 0.15786865991222165 | 0.18069718787883750 | 0.056982744705451900 | 0.13926276078735067 | 0.15817601584493357 | 0.18104897218918922 | -106.89619491983721 | -106.84450399906855 | 0.16754028272689340 | None | None | False |
4 | 0.8301886792452831 | -15.698793778815112 | -15.673836969950562 | -1.7093176050032972 | -0.8020667576173370 | -0.8020667576173359 | -0.6947776531221111 | -0.6133141337510110 | 0.43356869523269587 | 0.43356869523269710 | 2.0421178295616595 | 0.0017934340051259845 | 0.0047449803703699030 | -106.87249391775926 | -106.95468925789608 | -106.96034109843845 | -106.96255139312805 | -106.96340316140883 | -106.96383213240362 | -106.88955328345835 | -106.92707241706907 | -106.94745859289871 | -106.95674193982254 | -106.88955344430470 | -106.92707362883797 | -106.94888236141527 | -106.95810658353824 | 0.15633568423640987 | 0.17616193343756342 | 0.18680625338106327 | 0.19446839721560977 | 0.058686667722074550 | 0.14265101728129450 | 0.16166416737925930 | 0.18441214080244925 | 0.058688730734083220 | 0.14266309590604842 | 0.16199256495817071 | 0.18474290427906875 | -106.94160286356984 | -106.88918665328002 | 0.17088578803749582 | None | None | False |
5 | 0.8377358490566038 | -15.689537883110521 | -15.666372792898152 | -1.7025014676302501 | -0.7942700953154788 | -0.7942700953154769 | -0.6952093712681036 | -0.6110348168099970 | 0.42830676676603247 | 0.42830676676603274 | 2.0051699830526872 | 0.0018350231838578633 | 0.0048550149945258610 | -106.91456636581012 | -106.99824889434610 | -107.00377788417532 | -107.00608216542524 | -107.00695348799296 | -107.00740268880674 | -106.93200711680930 | -106.97019453512763 | -106.99101545541400 | -107.00030463929070 | -106.93200729024677 | -106.97019581829078 | -106.99241090024562 | -107.00163089299120 | 0.15992695800535478 | 0.17935182294418126 | 0.19047139203475769 | 0.19836951975181120 | 0.060440879917180670 | 0.14612074541358570 | 0.16553320826893192 | 0.18819136765162675 | 0.060443453026597150 | 0.14613354295477146 | 0.16587632303449462 | 0.18850353084296156 | -106.98478627587113 | -106.93163487313902 | 0.17429629073852343 | None | None | False |
6 | 0.8452830188679246 | -15.680665122219766 | -15.659160644962697 | -1.6955649952983802 | -0.7865585959808614 | -0.7865585959808600 | -0.6956689879964328 | -0.6087665594172923 | 0.42310859921587973 | 0.42310859921588120 | 1.9691627881606772 | 0.0018772201613612481 | 0.0049666577030784050 | -106.95448747204080 | -107.03968062327844 | -107.04507574753747 | -107.04747735486875 | -107.04836850251876 | -107.04883891874277 | -106.97231805781740 | -107.01118234940873 | -107.03243798005768 | -107.04173232379128 | -106.97231824486040 | -107.01118370812560 | -107.03380605479160 | -107.04302167201610 | 0.16359598068206932 | 0.18258156158929495 | 0.19419442565284370 | 0.20233552428494870 | 0.062244608579569156 | 0.14966158335307797 | 0.16947657330530919 | 0.19203629819361560 | 0.062247384786637960 | 0.14967520691265360 | 0.16983762015440948 | 0.19232431706898778 | -107.02583690502445 | -106.97194030667012 | 0.17777289428375026 | None | None | False |
7 | 0.8528301886792453 | -15.672157424187212 | -15.652192176309635 | -1.6885179245043838 | -0.7789316172761853 | -0.7789316172761844 | -0.6961556903057889 | -0.6065099153699227 | 0.41797335063398755 | 0.41797335063398790 | 1.9340517880678600 | 0.0019200651758304642 | 0.0050800149562829160 | -106.99234504719873 | -107.07907306644053 | -107.08432281037932 | -107.08682519772454 | -107.08773644562608 | -107.08822911101590 | -107.01057408713545 | -107.05012381640216 | -107.07181437475114 | -107.08111327246283 | -107.01057428887745 | -107.05012525506773 | -107.07315606888554 | -107.08236716508722 | 0.16734480184211592 | 0.18585144924097888 | 0.19797626689255390 | 0.20636759611897765 | 0.064099000710231470 | 0.15327454915063330 | 0.17349510814686514 | 0.19594795424489733 | 0.064101999643544920 | 0.15328902066232572 | 0.17386874478894770 | 0.19622344036360640 | -107.06484281976810 | -107.01019093417194 | 0.18131669990458057 | None | None | False |
8 | 0.8603773584905661 | -15.663997619488624 | -15.645459195782603 | -1.6813696136306720 | -0.7713885051276955 | -0.7713885051276925 | -0.6966686814114290 | -0.6042653219490249 | 0.41290020033157460 | 0.41290020033157890 | 1.8997960313919713 | 0.0019635970988183000 | 0.0051951895986011460 | -107.02822339160570 | -107.11651131870629 | -107.12160365526500 | -107.12421039285940 | -107.12514202016327 | -107.12565801848046 | -107.04685967686805 | -107.08710337962087 | -107.10922933143684 | -107.11853224105033 | -107.04685989448640 | -107.08710490287655 | -107.11054567555666 | -107.11975214819459 | 0.17117546937584707 | 0.18916169580500658 | 0.20181780457818266 | 0.21046689664157275 | 0.066005212863505120 | 0.15696067297047012 | 0.17758970480318670 | 0.19992754801552992 | 0.066008455586956030 | 0.15697601693139152 | 0.17797619195623843 | 0.20018412922567017 | -107.10648264864204 | -107.04647122745662 | 0.19005276877893731 | None | None | False |
9 | 0.8679245283018868 | -15.656169387681830 | -15.638953678494017 | -1.6741290505106878 | -0.7639285949156812 | -0.7639285949156792 | -0.6972071821699457 | -0.6020331121299780 | 0.40788834843275940 | 0.40788834843276080 | 1.8663577487718335 | 0.0020078534157142980 | 0.0053122808070516225 | -107.06220344621285 | -107.15207709989556 | -107.15699947722102 | -107.15971425341989 | -107.16066654285339 | -107.16120700972085 | -107.08125594154183 | -107.12220212058420 | -107.14476417481201 | -107.15407061111098 | -107.08125617630414 | -107.12220373332993 | -107.14605622125174 | -107.15525793568760 | 0.17509002901700410 | 0.19251259829786002 | 0.20571990420810618 | 0.21463457926931978 | 0.067964409897453230 | 0.16072099796043982 | 0.18176129435141342 | 0.20397652455724550 | 0.067967909155788110 | 0.16073731369804256 | 0.18216130524726540 | 0.20421550411213044 | -107.14176009472595 | -107.08086230083220 | 0.19387721060798340 | None | None | False |
SELECT * FROM data