data = { 'AlCl.ezfio' : { 'HF energy' : -701.485694012190, 'ref_bitmask_energy' : -755.312111127647, 'mono_elec_ref_bitmask_energy' : -1079.91621944621, 'kinetic_ref_bitmask_energy' : 701.508870457737, 'nucl_elec_ref_bitmask_energy' : -1781.42508990395, 'bi_elec_ref_bitmask_energy' : 324.604108318567, }, 'Al.ezfio' : { 'HF energy' : -241.870133387286, 'ref_bitmask_energy' : -241.870133387286, 'mono_elec_ref_bitmask_energy' : -336.636818051517, 'kinetic_ref_bitmask_energy' : 241.870335910861, 'nucl_elec_ref_bitmask_energy' : -578.507153962378, 'bi_elec_ref_bitmask_energy' : 94.7666846642312, }, 'Al+.ezfio' : { 'HF energy' : -241.668327808148, 'ref_bitmask_energy' : -241.668327808148, 'mono_elec_ref_bitmask_energy' : -332.796040255076, 'kinetic_ref_bitmask_energy' : 241.589470954870, 'nucl_elec_ref_bitmask_energy' : -574.385511209946, 'bi_elec_ref_bitmask_energy' : 91.1277124469289, }, 'AlH2.ezfio' : { 'HF energy' : -243.024871441612, 'ref_bitmask_energy' : -251.775052807891, 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'nucl_elec_ref_bitmask_energy' : -1202.76143499250, 'bi_elec_ref_bitmask_energy' : 208.669206621826, }, 'BeCl.ezfio' : { 'HF energy' : -474.175006931210, 'ref_bitmask_energy' : -494.012954410123, 'mono_elec_ref_bitmask_energy' : -694.240509397527, 'kinetic_ref_bitmask_energy' : 474.228945547020, 'nucl_elec_ref_bitmask_energy' : -1168.46945494455, 'bi_elec_ref_bitmask_energy' : 200.227554987406, }, 'Be.ezfio' : { 'HF energy' : -14.5723376309597, 'ref_bitmask_energy' : -14.5723376309597, 'mono_elec_ref_bitmask_energy' : -19.0619456701321, 'kinetic_ref_bitmask_energy' : 14.5723534178576, 'nucl_elec_ref_bitmask_energy' : -33.6342990879898, 'bi_elec_ref_bitmask_energy' : 4.48960803917240, }, 'Be+.ezfio' : { 'HF energy' : -14.2754419384272, 'ref_bitmask_energy' : -14.2754419384272, 'mono_elec_ref_bitmask_energy' : -17.5895909366535, 'kinetic_ref_bitmask_energy' : 14.2079926649703, 'nucl_elec_ref_bitmask_energy' : -31.7975836016238, 'bi_elec_ref_bitmask_energy' : 3.31414899822633, }, 'BeF.ezfio' : { 'HF energy' : -114.114546309874, 'ref_bitmask_energy' : -128.025010686654, 'mono_elec_ref_bitmask_energy' : -186.690724110204, 'kinetic_ref_bitmask_energy' : 114.133619209568, 'nucl_elec_ref_bitmask_energy' : -300.824343319772, 'bi_elec_ref_bitmask_energy' : 58.6657134235497, }, 'BeH2.ezfio' : { 'HF energy' : -15.7673192492741, 'ref_bitmask_energy' : -19.1492791113042, 'mono_elec_ref_bitmask_energy' : -27.0679124271859, 'kinetic_ref_bitmask_energy' : 15.7656865885386, 'nucl_elec_ref_bitmask_energy' : -42.8335990157244, 'bi_elec_ref_bitmask_energy' : 7.91863331588170, }, 'BeH.ezfio' : { 'HF energy' : -15.1494528669011, 'ref_bitmask_energy' : -16.7180826253123, 'mono_elec_ref_bitmask_energy' : -22.7633945131399, 'kinetic_ref_bitmask_energy' : 15.1391550198566, 'nucl_elec_ref_bitmask_energy' : -37.9025495329965, 'bi_elec_ref_bitmask_energy' : 6.04531188782760, }, 'BeO.ezfio' : { 'HF energy' : -89.4107611006815, 'ref_bitmask_energy' : -102.162980370205, 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'nucl_elec_ref_bitmask_energy' : -56.8937692797347, 'bi_elec_ref_bitmask_energy' : 7.84059414955924, }, 'B+.ezfio' : { 'HF energy' : -24.2345623559170, 'ref_bitmask_energy' : -24.2345623559170, 'mono_elec_ref_bitmask_energy' : -30.3232829392094, 'kinetic_ref_bitmask_energy' : 24.1181491808340, 'nucl_elec_ref_bitmask_energy' : -54.4414321200434, 'bi_elec_ref_bitmask_energy' : 6.08872058329241, }, 'BH2.ezfio' : { 'HF energy' : -25.7517507727037, 'ref_bitmask_energy' : -30.4361923748464, 'mono_elec_ref_bitmask_energy' : -42.8702439582144, 'kinetic_ref_bitmask_energy' : 25.7198547100963, 'nucl_elec_ref_bitmask_energy' : -68.5900986683106, 'bi_elec_ref_bitmask_energy' : 12.4340515833680, }, 'BH3.ezfio' : { 'HF energy' : -26.3907766754352, 'ref_bitmask_energy' : -33.8080384906056, 'mono_elec_ref_bitmask_energy' : -48.9818424495040, 'kinetic_ref_bitmask_energy' : 26.3394567948585, 'nucl_elec_ref_bitmask_energy' : -75.3212992443625, 'bi_elec_ref_bitmask_energy' : 15.1738039588983, }, 'BH.ezfio' : { 'HF energy' : -25.1253041866529, 'ref_bitmask_energy' : -27.2501726776583, 'mono_elec_ref_bitmask_energy' : -37.1454031364386, 'kinetic_ref_bitmask_energy' : 25.0937299938251, 'nucl_elec_ref_bitmask_energy' : -62.2391331302637, 'bi_elec_ref_bitmask_energy' : 9.89523045878027, }, 'BO.ezfio' : { 'HF energy' : -99.5225916177685, 'ref_bitmask_energy' : -117.030523760035, 'mono_elec_ref_bitmask_energy' : -170.999641811493, 'kinetic_ref_bitmask_energy' : 99.4215426511367, 'nucl_elec_ref_bitmask_energy' : -270.421184462629, 'bi_elec_ref_bitmask_energy' : 53.9691180514580, }, 'BS.ezfio' : { 'HF energy' : -422.167307517493, 'ref_bitmask_energy' : -448.272123402059, 'mono_elec_ref_bitmask_energy' : -634.303483210515, 'kinetic_ref_bitmask_energy' : 422.123432968741, 'nucl_elec_ref_bitmask_energy' : -1056.42691617926, 'bi_elec_ref_bitmask_energy' : 186.031359808456, }, 'C2.ezfio' : { 'HF energy' : -75.3870289712316, 'ref_bitmask_energy' : -90.5545297387475, 'mono_elec_ref_bitmask_energy' : -130.681178192314, 'kinetic_ref_bitmask_energy' : 75.3065542365351, 'nucl_elec_ref_bitmask_energy' : -205.987732428849, 'bi_elec_ref_bitmask_energy' : 40.1266484535661, }, 'C2H2.ezfio' : { 'HF energy' : -76.8256404731878, 'ref_bitmask_energy' : -101.542665555977, 'mono_elec_ref_bitmask_energy' : -151.549910891955, 'kinetic_ref_bitmask_energy' : 76.6574063597007, 'nucl_elec_ref_bitmask_energy' : -228.207317251656, 'bi_elec_ref_bitmask_energy' : 50.0072453359780, }, 'C2H2+.ezfio' : { 'HF energy' : -76.4654656552418, 'ref_bitmask_energy' : -100.418579027323, 'mono_elec_ref_bitmask_energy' : -145.066247537232, 'kinetic_ref_bitmask_energy' : 76.2754668925334, 'nucl_elec_ref_bitmask_energy' : -221.341714429766, 'bi_elec_ref_bitmask_energy' : 44.6476685099096, }, 'C2H3.ezfio' : { 'HF energy' : -77.3898147870324, 'ref_bitmask_energy' : -105.755374786231, 'mono_elec_ref_bitmask_energy' : -159.362992505946, 'kinetic_ref_bitmask_energy' : 77.2659515875106, 'nucl_elec_ref_bitmask_energy' : -236.628944093456, 'bi_elec_ref_bitmask_energy' : 53.6076177197147, }, 'C2H3+.ezfio' : { 'HF energy' : -77.0932451442133, 'ref_bitmask_energy' : -105.906157528395, 'mono_elec_ref_bitmask_energy' : -155.354463404658, 'kinetic_ref_bitmask_energy' : 76.9485437304371, 'nucl_elec_ref_bitmask_energy' : -232.303007135095, 'bi_elec_ref_bitmask_energy' : 49.4483058762631, }, 'C2H4.ezfio' : { 'HF energy' : -78.0399747736371, 'ref_bitmask_energy' : -111.371305590464, 'mono_elec_ref_bitmask_energy' : -169.964378691347, 'kinetic_ref_bitmask_energy' : 77.8720775539837, 'nucl_elec_ref_bitmask_energy' : -247.836456245331, 'bi_elec_ref_bitmask_energy' : 58.5930731008834, }, 'C2H4+.ezfio' : { 'HF energy' : -77.7132091583792, 'ref_bitmask_energy' : -110.095728924510, 'mono_elec_ref_bitmask_energy' : -162.973433780708, 'kinetic_ref_bitmask_energy' : 77.5510289588596, 'nucl_elec_ref_bitmask_energy' : -240.524462739568, 'bi_elec_ref_bitmask_energy' : 52.8777048561978, }, 'C2H5.ezfio' : { 'HF energy' : -78.5995154328110, 'ref_bitmask_energy' : -115.463374939303, 'mono_elec_ref_bitmask_energy' : -177.655455663721, 'kinetic_ref_bitmask_energy' : 78.4746790493694, 'nucl_elec_ref_bitmask_energy' : -256.130134713091, 'bi_elec_ref_bitmask_energy' : 62.1920807244179, }, 'C2H6.ezfio' : { 'HF energy' : -79.2348661980883, 'ref_bitmask_energy' : -121.342117484172, 'mono_elec_ref_bitmask_energy' : -188.765268061241, 'kinetic_ref_bitmask_energy' : 79.0627561867824, 'nucl_elec_ref_bitmask_energy' : -267.828024248024, 'bi_elec_ref_bitmask_energy' : 67.4231505770700, }, 'C2H.ezfio' : { 'HF energy' : -76.1373302160924, 'ref_bitmask_energy' : -96.0416632817760, 'mono_elec_ref_bitmask_energy' : -141.134172743140, 'kinetic_ref_bitmask_energy' : 75.9188287201314, 'nucl_elec_ref_bitmask_energy' : -217.053001463272, 'bi_elec_ref_bitmask_energy' : 45.0925094613642, }, 'CCl.ezfio' : { 'HF energy' : -497.229520897567, 'ref_bitmask_energy' : -529.152917749944, 'mono_elec_ref_bitmask_energy' : -748.742212553520, 'kinetic_ref_bitmask_energy' : 497.303789161896, 'nucl_elec_ref_bitmask_energy' : -1246.04600171542, 'bi_elec_ref_bitmask_energy' : 219.589294803575, }, 'C-.ezfio' : { 'HF energy' : -37.6786937590015, 'ref_bitmask_energy' : -37.6786937590015, 'mono_elec_ref_bitmask_energy' : -52.8740773586523, 'kinetic_ref_bitmask_energy' : 37.8534354144493, 'nucl_elec_ref_bitmask_energy' : -90.7275127731016, 'bi_elec_ref_bitmask_energy' : 15.1953835996509, }, 'C.ezfio' : { 'HF energy' : -37.6824178814769, 'ref_bitmask_energy' : -37.6824178814769, 'mono_elec_ref_bitmask_energy' : -50.4470863936869, 'kinetic_ref_bitmask_energy' : 37.6824206406203, 'nucl_elec_ref_bitmask_energy' : -88.1295070343072, 'bi_elec_ref_bitmask_energy' : 12.7646685122100, }, 'C+.ezfio' : { 'HF energy' : -37.2855906197634, 'ref_bitmask_energy' : -37.2855906197634, 'mono_elec_ref_bitmask_energy' : -47.5335380165360, 'kinetic_ref_bitmask_energy' : 37.1688550847303, 'nucl_elec_ref_bitmask_energy' : -84.7023931012662, 'bi_elec_ref_bitmask_energy' : 10.2479473967726, }, 'CF.ezfio' : { 'HF energy' : -137.175106843536, 'ref_bitmask_energy' : -159.383524847733, 'mono_elec_ref_bitmask_energy' : -233.520567129238, 'kinetic_ref_bitmask_energy' : 137.148963843327, 'nucl_elec_ref_bitmask_energy' : -370.669530972565, 'bi_elec_ref_bitmask_energy' : 74.1370422815044, }, 'CH2_1A1.ezfio' : { 'HF energy' : -38.8808045538859, 'ref_bitmask_energy' : -44.8611802934810, 'mono_elec_ref_bitmask_energy' : -63.4643904794958, 'kinetic_ref_bitmask_energy' : 38.8061659377926, 'nucl_elec_ref_bitmask_energy' : -102.270556417288, 'bi_elec_ref_bitmask_energy' : 18.6032101860148, }, 'CH2_3B1.ezfio' : { 'HF energy' : -38.9215313180308, 'ref_bitmask_energy' : -45.0561778977676, 'mono_elec_ref_bitmask_energy' : -63.8596061542649, 'kinetic_ref_bitmask_energy' : 38.8783682442810, 'nucl_elec_ref_bitmask_energy' : -102.737974398546, 'bi_elec_ref_bitmask_energy' : 18.8034282564973, }, 'CH2-.ezfio' : { 'HF energy' : -38.8609017023303, 'ref_bitmask_energy' : -44.6606219331717, 'mono_elec_ref_bitmask_energy' : -65.9795568083021, 'kinetic_ref_bitmask_energy' : 38.9186256328148, 'nucl_elec_ref_bitmask_energy' : -104.898182441117, 'bi_elec_ref_bitmask_energy' : 21.3189348751303, }, 'CH3-.ezfio' : { 'HF energy' : -39.4837221961754, 'ref_bitmask_energy' : -48.8061850797718, 'mono_elec_ref_bitmask_energy' : -73.8410955157481, 'kinetic_ref_bitmask_energy' : 39.5037539018218, 'nucl_elec_ref_bitmask_energy' : -113.344849417570, 'bi_elec_ref_bitmask_energy' : 25.0349104359763, }, 'CH3.ezfio' : { 'HF energy' : -39.5596200666848, 'ref_bitmask_energy' : -49.2030742960551, 'mono_elec_ref_bitmask_energy' : -71.5044123287613, 'kinetic_ref_bitmask_energy' : 39.4768655467729, 'nucl_elec_ref_bitmask_energy' : -110.981277875534, 'bi_elec_ref_bitmask_energy' : 22.3013380327062, }, 'CH4.ezfio' : { 'HF energy' : -40.1986952071229, 'ref_bitmask_energy' : -53.5938940592662, 'mono_elec_ref_bitmask_energy' : -79.6205770799877, 'kinetic_ref_bitmask_energy' : 40.0850509860670, 'nucl_elec_ref_bitmask_energy' : -119.705628066055, 'bi_elec_ref_bitmask_energy' : 26.0266830207216, }, 'CH4+.ezfio' : { 'HF energy' : -39.7661081099803, 'ref_bitmask_energy' : -52.7958834785804, 'mono_elec_ref_bitmask_energy' : -75.2007197285508, 'kinetic_ref_bitmask_energy' : 39.6606894761348, 'nucl_elec_ref_bitmask_energy' : -114.861409204686, 'bi_elec_ref_bitmask_energy' : 22.4048362499704, }, 'CH-.ezfio' : { 'HF energy' : -38.2587737336609, 'ref_bitmask_energy' : -40.9522446311838, 'mono_elec_ref_bitmask_energy' : -58.9967054769553, 'kinetic_ref_bitmask_energy' : 38.3753468935393, 'nucl_elec_ref_bitmask_energy' : -97.3720523704946, 'bi_elec_ref_bitmask_energy' : 18.0444608457715, }, 'CH.ezfio' : { 'HF energy' : -38.2686424702538, 'ref_bitmask_energy' : -41.0695100549398, 'mono_elec_ref_bitmask_energy' : -56.5538037619053, 'kinetic_ref_bitmask_energy' : 38.2273440165876, 'nucl_elec_ref_bitmask_energy' : -94.7811477784929, 'bi_elec_ref_bitmask_energy' : 15.4842937069655, }, 'Cl2-.ezfio' : { 'HF energy' : -919.035863292653, 'ref_bitmask_energy' : -974.647581460289, 'mono_elec_ref_bitmask_energy' : -1390.85912499505, 'kinetic_ref_bitmask_energy' : 918.967819178038, 'nucl_elec_ref_bitmask_energy' : -2309.82694417309, 'bi_elec_ref_bitmask_energy' : 416.211543534760, }, 'Cl2.ezfio' : { 'HF energy' : -918.960489369408, 'ref_bitmask_energy' : -993.831842038066, 'mono_elec_ref_bitmask_energy' : -1418.88237349952, 'kinetic_ref_bitmask_energy' : 919.019880811802, 'nucl_elec_ref_bitmask_energy' : -2337.90225431132, 'bi_elec_ref_bitmask_energy' : 425.050531461454, }, 'Cl2+.ezfio' : { 'HF energy' : -918.542978821105, 'ref_bitmask_energy' : -997.374022615435, 'mono_elec_ref_bitmask_energy' : -1415.22356711653, 'kinetic_ref_bitmask_energy' : 918.623041762959, 'nucl_elec_ref_bitmask_energy' : -2333.84660887948, 'bi_elec_ref_bitmask_energy' : 417.849544501090, }, 'Cl-.ezfio' : { 'HF energy' : -459.542220279218, 'ref_bitmask_energy' : -459.542220279218, 'mono_elec_ref_bitmask_energy' : -641.869295551447, 'kinetic_ref_bitmask_energy' : 459.577092639511, 'nucl_elec_ref_bitmask_energy' : -1101.44638819096, 'bi_elec_ref_bitmask_energy' : 182.327075272228, }, 'Cl.ezfio' : { 'HF energy' : -459.467180412915, 'ref_bitmask_energy' : -459.467180412915, 'mono_elec_ref_bitmask_energy' : -634.906264026499, 'kinetic_ref_bitmask_energy' : 459.468061668386, 'nucl_elec_ref_bitmask_energy' : -1094.37432569488, 'bi_elec_ref_bitmask_energy' : 175.439083613584, }, 'Cl+.ezfio' : { 'HF energy' : -459.032330597219, 'ref_bitmask_energy' : -459.032330597219, 'mono_elec_ref_bitmask_energy' : -627.240782490545, 'kinetic_ref_bitmask_energy' : 459.048121637453, 'nucl_elec_ref_bitmask_energy' : -1086.28890412800, 'bi_elec_ref_bitmask_energy' : 168.208451893327, }, 'ClH2+.ezfio' : { 'HF energy' : -460.304792697795, 'ref_bitmask_energy' : -474.267606249523, 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'nucl_elec_ref_bitmask_energy' : -2183.16573310021, 'bi_elec_ref_bitmask_energy' : 397.941376803786, }, 'ClSiH3.ezfio' : { 'HF energy' : -750.222146909508, 'ref_bitmask_energy' : -835.707307401540, 'mono_elec_ref_bitmask_energy' : -1208.19477360683, 'kinetic_ref_bitmask_energy' : 750.236913208176, 'nucl_elec_ref_bitmask_energy' : -1958.43168681501, 'bi_elec_ref_bitmask_energy' : 372.487466205290, }, 'CN-.ezfio' : { 'HF energy' : -92.2976193554473, 'ref_bitmask_energy' : -111.067524311110, 'mono_elec_ref_bitmask_energy' : -166.444136550234, 'kinetic_ref_bitmask_energy' : 92.2583390626824, 'nucl_elec_ref_bitmask_energy' : -258.702475612916, 'bi_elec_ref_bitmask_energy' : 55.3766122391237, }, 'CN.ezfio' : { 'HF energy' : -92.1957075951878, 'ref_bitmask_energy' : -111.125478873614, 'mono_elec_ref_bitmask_energy' : -161.824922249642, 'kinetic_ref_bitmask_energy' : 91.9271424326034, 'nucl_elec_ref_bitmask_energy' : -253.752064682246, 'bi_elec_ref_bitmask_energy' : 50.6994433760284, }, 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'nucl_elec_ref_bitmask_energy' : -276.544647683364, 'bi_elec_ref_bitmask_energy' : 53.4448357111712, }, 'LiH.ezfio' : { 'HF energy' : -7.98368517558935, 'ref_bitmask_energy' : -8.96273651508982, 'mono_elec_ref_bitmask_energy' : -12.4224235637209, 'kinetic_ref_bitmask_energy' : 7.97319387034371, 'nucl_elec_ref_bitmask_energy' : -20.3956174340646, 'bi_elec_ref_bitmask_energy' : 3.45968704863106, }, 'LiN.ezfio' : { 'HF energy' : -61.8118041452728, 'ref_bitmask_energy' : -67.6984034825967, 'mono_elec_ref_bitmask_energy' : -96.5533829712869, 'kinetic_ref_bitmask_energy' : 61.7943055187667, 'nucl_elec_ref_bitmask_energy' : -158.347688490054, 'bi_elec_ref_bitmask_energy' : 28.8549794886902, }, 'LiO.ezfio' : { 'HF energy' : -82.2760882388069, 'ref_bitmask_energy' : -90.2077981913425, 'mono_elec_ref_bitmask_energy' : -130.392345548258, 'kinetic_ref_bitmask_energy' : 82.3770730025094, 'nucl_elec_ref_bitmask_energy' : -212.769418550768, 'bi_elec_ref_bitmask_energy' : 40.1845473569158, }, 'LiOH.ezfio' : { 'HF energy' : -82.9202717820083, 'ref_bitmask_energy' : -95.9749745679274, 'mono_elec_ref_bitmask_energy' : -141.373680829437, 'kinetic_ref_bitmask_energy' : 82.8785053717607, 'nucl_elec_ref_bitmask_energy' : -224.252186201198, 'bi_elec_ref_bitmask_energy' : 45.3987062615096, }, 'MgCl.ezfio' : { 'HF energy' : -659.182345329163, 'ref_bitmask_energy' : -707.422652235946, 'mono_elec_ref_bitmask_energy' : -1011.77813450957, 'kinetic_ref_bitmask_energy' : 659.193684718510, 'nucl_elec_ref_bitmask_energy' : -1670.97181922808, 'bi_elec_ref_bitmask_energy' : 304.355482273629, }, 'Mg.ezfio' : { 'HF energy' : -199.608296967690, 'ref_bitmask_energy' : -199.608296967690, 'mono_elec_ref_bitmask_energy' : -279.423523852096, 'kinetic_ref_bitmask_energy' : 199.597572229296, 'nucl_elec_ref_bitmask_energy' : -479.021096081392, 'bi_elec_ref_bitmask_energy' : 79.8152268844060, }, 'Mg+.ezfio' : { 'HF energy' : -199.364821219466, 'ref_bitmask_energy' : -199.364821219466, 'mono_elec_ref_bitmask_energy' : -275.605395761524, 'kinetic_ref_bitmask_energy' : 199.275513347082, 'nucl_elec_ref_bitmask_energy' : -474.880909108607, 'bi_elec_ref_bitmask_energy' : 76.2405745420588, }, 'MgH.ezfio' : { 'HF energy' : -200.147827036908, 'ref_bitmask_energy' : -203.766339196006, 'mono_elec_ref_bitmask_energy' : -287.007582854722, 'kinetic_ref_bitmask_energy' : 200.134143632848, 'nucl_elec_ref_bitmask_energy' : -487.141726487570, 'bi_elec_ref_bitmask_energy' : 83.2412436587167, }, 'MgS.ezfio' : { 'HF energy' : -597.112139323859, 'ref_bitmask_energy' : -644.100083553614, 'mono_elec_ref_bitmask_energy' : -924.054922309435, 'kinetic_ref_bitmask_energy' : 597.084630132213, 'nucl_elec_ref_bitmask_energy' : -1521.13955244165, 'bi_elec_ref_bitmask_energy' : 279.954838755823, }, 'N2.ezfio' : { 'HF energy' : -108.952853058366, 'ref_bitmask_energy' : -132.405896836405, 'mono_elec_ref_bitmask_energy' : -193.908136356564, 'kinetic_ref_bitmask_energy' : 108.662820456780, 'nucl_elec_ref_bitmask_energy' : -302.570956813344, 'bi_elec_ref_bitmask_energy' : 61.5022395201583, }, 'N2+.ezfio' : { 'HF energy' : -108.368846336937, 'ref_bitmask_energy' : -131.582530491817, 'mono_elec_ref_bitmask_energy' : -187.035605058055, 'kinetic_ref_bitmask_energy' : 108.026746342715, 'nucl_elec_ref_bitmask_energy' : -295.062351400770, 'bi_elec_ref_bitmask_energy' : 55.4530745662383, }, 'Na2.ezfio' : { 'HF energy' : -323.704232504855, 'ref_bitmask_energy' : -344.780745713874, 'mono_elec_ref_bitmask_energy' : -498.239967770295, 'kinetic_ref_bitmask_energy' : 323.759006363523, 'nucl_elec_ref_bitmask_energy' : -821.998974133817, 'bi_elec_ref_bitmask_energy' : 153.459222056420, }, 'NaCl.ezfio' : { 'HF energy' : -621.433736066076, 'ref_bitmask_energy' : -663.081945478113, 'mono_elec_ref_bitmask_energy' : -948.634824075182, 'kinetic_ref_bitmask_energy' : 621.435630097765, 'nucl_elec_ref_bitmask_energy' : -1570.07045417295, 'bi_elec_ref_bitmask_energy' : 285.552878597069, }, 'Na.ezfio' : { 'HF energy' : -161.853026632584, 'ref_bitmask_energy' : -161.853026632584, 'mono_elec_ref_bitmask_energy' : -227.867973909544, 'kinetic_ref_bitmask_energy' : 161.844526887366, 'nucl_elec_ref_bitmask_energy' : -389.712500796910, 'bi_elec_ref_bitmask_energy' : 66.0149472769605, }, 'Na+.ezfio' : { 'HF energy' : -161.671065435205, 'ref_bitmask_energy' : -161.671065435205, 'mono_elec_ref_bitmask_energy' : -224.855519190742, 'kinetic_ref_bitmask_energy' : 161.620323948706, 'nucl_elec_ref_bitmask_energy' : -386.475843139448, 'bi_elec_ref_bitmask_energy' : 63.1844537555369, }, 'NaH.ezfio' : { 'HF energy' : -162.383930713567, 'ref_bitmask_energy' : -165.473114887531, 'mono_elec_ref_bitmask_energy' : -234.825603659063, 'kinetic_ref_bitmask_energy' : 162.401840625122, 'nucl_elec_ref_bitmask_energy' : -397.227444284184, 'bi_elec_ref_bitmask_energy' : 69.3524887715318, }, 'N.ezfio' : { 'HF energy' : -54.3884142370381, 'ref_bitmask_energy' : -54.3884142370381, 'mono_elec_ref_bitmask_energy' : -73.9497848234378, 'kinetic_ref_bitmask_energy' : 54.3881836929576, 'nucl_elec_ref_bitmask_energy' : -128.337968516395, 'bi_elec_ref_bitmask_energy' : 19.5613705863996, }, 'N+.ezfio' : { 'HF energy' : -53.8752648608622, 'ref_bitmask_energy' : -53.8752648608622, 'mono_elec_ref_bitmask_energy' : -70.0003623739714, 'kinetic_ref_bitmask_energy' : 53.7555180765251, 'nucl_elec_ref_bitmask_energy' : -123.755880450497, 'bi_elec_ref_bitmask_energy' : 16.1250975131092, }, 'NF.ezfio' : { 'HF energy' : -153.780010220593, 'ref_bitmask_energy' : -178.978907792855, 'mono_elec_ref_bitmask_energy' : -263.022581555971, 'kinetic_ref_bitmask_energy' : 153.789480924333, 'nucl_elec_ref_bitmask_energy' : -416.812062480304, 'bi_elec_ref_bitmask_energy' : 84.0436737631158, }, 'NH2-.ezfio' : { 'HF energy' : -55.4805663759234, 'ref_bitmask_energy' : -62.8604522104158, 'mono_elec_ref_bitmask_energy' : -93.4913686654669, 'kinetic_ref_bitmask_energy' : 55.5911094512016, 'nucl_elec_ref_bitmask_energy' : -149.082478116668, 'bi_elec_ref_bitmask_energy' : 30.6309164550511, }, 'NH2.ezfio' : { 'HF energy' : -55.5624721092015, 'ref_bitmask_energy' : -63.0540526739444, 'mono_elec_ref_bitmask_energy' : -90.0855440932809, 'kinetic_ref_bitmask_energy' : 55.4744116774327, 'nucl_elec_ref_bitmask_energy' : -145.559955770714, 'bi_elec_ref_bitmask_energy' : 27.0314914193364, }, 'NH3.ezfio' : { 'HF energy' : -56.1953850086869, 'ref_bitmask_energy' : -68.0730044927631, 'mono_elec_ref_bitmask_energy' : -99.5136090357170, 'kinetic_ref_bitmask_energy' : 56.0789909816028, 'nucl_elec_ref_bitmask_energy' : -155.592600017320, 'bi_elec_ref_bitmask_energy' : 31.4406045429538, }, 'NH3+.ezfio' : { 'HF energy' : -55.8800494161241, 'ref_bitmask_energy' : -67.5691658887438, 'mono_elec_ref_bitmask_energy' : -95.0354069687758, 'kinetic_ref_bitmask_energy' : 55.7153774052986, 'nucl_elec_ref_bitmask_energy' : -150.750784374074, 'bi_elec_ref_bitmask_energy' : 27.4662410800319, }, 'NH4+.ezfio' : { 'HF energy' : -56.5445953532616, 'ref_bitmask_energy' : -72.8278395466144, 'mono_elec_ref_bitmask_energy' : -104.693825275491, 'kinetic_ref_bitmask_energy' : 56.3337526627845, 'nucl_elec_ref_bitmask_energy' : -161.027577938275, 'bi_elec_ref_bitmask_energy' : 31.8659857288766, }, 'NH-.ezfio' : { 'HF energy' : -54.8586227957407, 'ref_bitmask_energy' : -58.3221452636954, 'mono_elec_ref_bitmask_energy' : -84.8789332034728, 'kinetic_ref_bitmask_energy' : 55.0344329055211, 'nucl_elec_ref_bitmask_energy' : -139.913366108994, 'bi_elec_ref_bitmask_energy' : 26.5567879397773, }, 'NH.ezfio' : { 'HF energy' : -54.9593474294226, 'ref_bitmask_energy' : -58.4942622190831, 'mono_elec_ref_bitmask_energy' : -81.5746846511843, 'kinetic_ref_bitmask_energy' : 54.9136893485061, 'nucl_elec_ref_bitmask_energy' : -136.488373999690, 'bi_elec_ref_bitmask_energy' : 23.0804224321011, }, 'NO-.ezfio' : { 'HF energy' : -129.206828948043, 'ref_bitmask_energy' : -152.376434846401, 'mono_elec_ref_bitmask_energy' : -229.178253282732, 'kinetic_ref_bitmask_energy' : 129.303012888507, 'nucl_elec_ref_bitmask_energy' : -358.481266171239, 'bi_elec_ref_bitmask_energy' : 76.8018184363309, }, 'NO.ezfio' : { 'HF energy' : -129.252319523161, 'ref_bitmask_energy' : -154.827469211605, 'mono_elec_ref_bitmask_energy' : -227.378727454059, 'kinetic_ref_bitmask_energy' : 129.047374088009, 'nucl_elec_ref_bitmask_energy' : -356.426101542069, 'bi_elec_ref_bitmask_energy' : 72.5512582424542, }, 'NP.ezfio' : { 'HF energy' : -395.142818893893, 'ref_bitmask_energy' : -432.316573590487, 'mono_elec_ref_bitmask_energy' : -619.416682517457, 'kinetic_ref_bitmask_energy' : 394.980586139674, 'nucl_elec_ref_bitmask_energy' : -1014.39726865713, 'bi_elec_ref_bitmask_energy' : 187.100108926969, }, 'NS.ezfio' : { 'HF energy' : -451.901084537550, 'ref_bitmask_energy' : -491.026943983021, 'mono_elec_ref_bitmask_energy' : -700.847280811621, 'kinetic_ref_bitmask_energy' : 451.829877324952, 'nucl_elec_ref_bitmask_energy' : -1152.67715813657, 'bi_elec_ref_bitmask_energy' : 209.820336828600, }, 'NSi.ezfio' : { 'HF energy' : -343.253657392439, 'ref_bitmask_energy' : -376.128060182931, 'mono_elec_ref_bitmask_energy' : -540.162256911595, 'kinetic_ref_bitmask_energy' : 343.144739639108, 'nucl_elec_ref_bitmask_energy' : -883.306996550703, 'bi_elec_ref_bitmask_energy' : 164.034196728665, }, 'O2Cl.ezfio' : { 'HF energy' : -608.981055557933, 'ref_bitmask_energy' : -692.169888749487, 'mono_elec_ref_bitmask_energy' : -1006.14183686085, 'kinetic_ref_bitmask_energy' : 608.633835017315, 'nucl_elec_ref_bitmask_energy' : -1614.77567187816, 'bi_elec_ref_bitmask_energy' : 313.971948111359, }, 'O2-.ezfio' : { 'HF energy' : -149.560363999083, 'ref_bitmask_energy' : -174.587960759355, 'mono_elec_ref_bitmask_energy' : -262.829314381807, 'kinetic_ref_bitmask_energy' : 149.625304577628, 'nucl_elec_ref_bitmask_energy' : -412.454618959435, 'bi_elec_ref_bitmask_energy' : 88.2413536224521, }, 'O2.ezfio' : { 'HF energy' : -149.606668699348, 'ref_bitmask_energy' : -177.494797763907, 'mono_elec_ref_bitmask_energy' : -261.266893011940, 'kinetic_ref_bitmask_energy' : 149.454020096560, 'nucl_elec_ref_bitmask_energy' : -410.720913108501, 'bi_elec_ref_bitmask_energy' : 83.7720952480335, }, 'O2+.ezfio' : { 'HF energy' : -149.166000074674, 'ref_bitmask_energy' : -179.366948831585, 'mono_elec_ref_bitmask_energy' : -257.821793177162, 'kinetic_ref_bitmask_energy' : 148.828052521324, 'nucl_elec_ref_bitmask_energy' : -406.649845698486, 'bi_elec_ref_bitmask_energy' : 78.4548443455766, }, 'O2S.ezfio' : { 'HF energy' : -547.175679355894, 'ref_bitmask_energy' : -653.142023650890, 'mono_elec_ref_bitmask_energy' : -965.385511249040, 'kinetic_ref_bitmask_energy' : 546.873632931067, 'nucl_elec_ref_bitmask_energy' : -1512.25914418011, 'bi_elec_ref_bitmask_energy' : 312.243487598150, }, 'O2Si.ezfio' : { 'HF energy' : -438.628732666338, 'ref_bitmask_energy' : -527.770915823540, 'mono_elec_ref_bitmask_energy' : -785.026498482001, 'kinetic_ref_bitmask_energy' : 438.487216451354, 'nucl_elec_ref_bitmask_energy' : -1223.51371493336, 'bi_elec_ref_bitmask_energy' : 257.255582658461, }, 'O3.ezfio' : { 'HF energy' : -224.268273853452, 'ref_bitmask_energy' : -293.473718485201, 'mono_elec_ref_bitmask_energy' : -445.714827407257, 'kinetic_ref_bitmask_energy' : 224.055103013641, 'nucl_elec_ref_bitmask_energy' : -669.769930420897, 'bi_elec_ref_bitmask_energy' : 152.241108922056, }, 'OCl.ezfio' : { 'HF energy' : -534.251976711640, 'ref_bitmask_energy' : -578.693193127597, 'mono_elec_ref_bitmask_energy' : -826.290103245535, 'kinetic_ref_bitmask_energy' : 534.372265262133, 'nucl_elec_ref_bitmask_energy' : -1360.66236850767, 'bi_elec_ref_bitmask_energy' : 247.596910117938, }, 'O-.ezfio' : { 'HF energy' : -74.7182443707073, 'ref_bitmask_energy' : -74.7182443707073, 'mono_elec_ref_bitmask_energy' : -107.618880003267, 'kinetic_ref_bitmask_energy' : 74.9697394074741, 'nucl_elec_ref_bitmask_energy' : -182.588619410742, 'bi_elec_ref_bitmask_energy' : 32.9006356325601, }, 'O.ezfio' : { 'HF energy' : -74.7875130746643, 'ref_bitmask_energy' : -74.7875130746643, 'mono_elec_ref_bitmask_energy' : -103.272144449139, 'kinetic_ref_bitmask_energy' : 74.7916029032156, 'nucl_elec_ref_bitmask_energy' : -178.063747352354, 'bi_elec_ref_bitmask_energy' : 28.4846313744743, }, 'O+.ezfio' : { 'HF energy' : -74.3482549811714, 'ref_bitmask_energy' : -74.3482549811714, 'mono_elec_ref_bitmask_energy' : -98.3882926001535, 'kinetic_ref_bitmask_energy' : 74.2883987915373, 'nucl_elec_ref_bitmask_energy' : -172.676691391691, 'bi_elec_ref_bitmask_energy' : 24.0400376189821, }, 'OH2.ezfio' : { 'HF energy' : -76.0260182336402, 'ref_bitmask_energy' : -85.1141458828001, 'mono_elec_ref_bitmask_energy' : -122.958177661321, 'kinetic_ref_bitmask_energy' : 75.9467865876156, 'nucl_elec_ref_bitmask_energy' : -198.904964248936, 'bi_elec_ref_bitmask_energy' : 37.8440317785205, }, 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