loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

added data DFT for avdz avtz

Browse Source
This commit is contained in:
Emmanuel Giner 2019-04-04 09:13:41 +02:00
parent ae3688f71d
commit 931f521816
4 changed files with 272 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

68
Big_data/Mixed_core/avdz/data_LDA_avdz Normal file
View File

@ -0,0 +1,68 @@
Be -0.0409505664 -0.0409505664
BeH -0.0441650015 -0.0441650015
C -0.0586510391 -0.0175604631
C2H2 -0.1404666457 -0.0613522098
C2H4 -0.1465191150 -0.0674964936
C2H6 -0.1533739834 -0.0747820570
CH -0.0652336324 -0.0249798717
CH2_1A1 -0.0709010312 -0.0311620162
CH2_3B1 -0.0675839923 -0.0275516155
CH3 -0.0744335136 -0.0349007445
CH3Cl -0.3985990895 -0.0945335281
CH4 -0.0796712292 -0.0404548817
CN -0.1431716245 -0.0624800757
CO -0.1591348700 -0.0780269531
CO2 -0.2553679228 -0.1338751830
CS -0.3687817170 -0.0666043575
Cl -0.3198344649 -0.0538326715
Cl2 -0.6453363196 -0.1146544094
ClF -0.4303882260 -0.1240774620
ClO -0.4141096224 -0.1077844358
F -0.1069631387 -0.0651406712
F2 -0.2182380615 -0.1351575493
H -0.0000000000 0.0000000000
H2CO -0.1672426350 -0.0868001734
H2O -0.1025975528 -0.0614307725
H2O2 -0.1967287984 -0.1143799655
H2S -0.3085397886 -0.0476833191
H3COH -0.1753112433 -0.0951639252
H3CSH -0.3827293701 -0.0824822670
HCN -0.1489863536 -0.0688063450
HCO -0.1622441405 -0.0814407178
HCl -0.3245829419 -0.0597005137
HF -0.1144934060 -0.0729212984
HOCl -0.4195923016 -0.1135732956
Li -0.0364391521 -0.0364391521
Li2 -0.0738434748 -0.0738434748
LiF -0.1447161446 -0.1031261050
LiH -0.0366804853 -0.0366804853
Mg -0.2526270461 -0.2108258385
N -0.0686452293 -0.0265407097
N2 -0.1587026067 -0.0771897145
N2H4 -0.1746357021 -0.0938393713
NH -0.0771141815 -0.0358266616
NH2 -0.0844018494 -0.0437110598
NH3 -0.0905633692 -0.0502214297
NO -0.1713821997 -0.0894010379
Na -0.2474881495 -0.2052351517
Na2 -0.4940633562 -0.4095757745
NaCl -0.5732567769 -0.2658164251
O -0.0880853664 -0.0460236800
O2 -0.1849611710 -0.1021788691
OH -0.0959427080 -0.0544777645
P -0.2800174034 -0.0193794325
P2 -0.5773377347 -0.0590465793
PH2 -0.2909033648 -0.0325419499
PH3 -0.2946108638 -0.0375553667
S -0.2993314578 -0.0360159067
S2 -0.6073627833 -0.0826068367
SO -0.3941724525 -0.0916863345
SO2 -0.4913784017 -0.1506578982
Si -0.2700486075 -0.0124161527
Si2 -0.5467746015 -0.0333506338
Si2H6 -0.5637630765 -0.0565136569
SiH2_1A1 -0.2733515371 -0.0196519313
SiH2_3B1 -0.2710982112 -0.0174191051
SiH3 -0.2791800736 -0.0250056651
SiH4 -0.2832261904 -0.0301572610
SiO -0.3691666475 -0.0722590958

68
Big_data/Mixed_core/avdz/data_PBE_avdz Normal file
View File

@ -0,0 +1,68 @@
Be -0.0372345455 -0.0372345455
BeH -0.0404060129 -0.0404060129
C -0.0547442699 -0.0147534884
C2H2 -0.1405735918 -0.0630632296
C2H4 -0.1459010235 -0.0685398886
C2H6 -0.1519617432 -0.0749610137
CH -0.0628181456 -0.0236205078
CH2_1A1 -0.0694856274 -0.0307240297
CH2_3B1 -0.0650724733 -0.0258848938
CH3 -0.0729807843 -0.0342843207
CH3Cl -0.4643582506 -0.0953825983
CH4 -0.0787299152 -0.0402916691
CN -0.1452099609 -0.0658303163
CO -0.1666106284 -0.0863601264
CO2 -0.2715122817 -0.1504944363
CS -0.4274124483 -0.0661010976
Cl -0.3844812130 -0.0529952329
Cl2 -0.7778210943 -0.1158689119
ClF -0.5094133081 -0.1373925864
ClO -0.4864293472 -0.1142045585
F -0.1180753177 -0.0761651128
F2 -0.2434742899 -0.1601259727
H 0.0000000000 0.0000000000
H2CO -0.1745949640 -0.0948369391
H2O -0.1097614542 -0.0686530678
H2O2 -0.2106731676 -0.1282423568
H2S -0.3669633598 -0.0457687093
H3COH -0.1820968899 -0.1026751729
H3CSH -0.4409209362 -0.0812177572
HCN -0.1522728932 -0.0730777669
HCO -0.1690706435 -0.0890875451
HCl -0.3905243218 -0.0599218237
HF -0.1276841958 -0.0862848463
HOCl -0.4927979967 -0.1210424070
Li -0.0330611742 -0.0330611742
Li2 -0.0668968536 -0.0668968536
LiF -0.1562845488 -0.1149531952
LiH -0.0340821170 -0.0340821170
Mg -0.2892676595 -0.2605516837
N -0.0656099407 -0.0230740497
N2 -0.1655270907 -0.0845164698
N2H4 -0.1799898373 -0.0998264741
NH -0.0765436457 -0.0352854286
NH2 -0.0856535046 -0.0451889704
NH3 -0.0930645889 -0.0530025641
NO -0.1808552442 -0.0990248821
Na -0.2783456199 -0.2495398480
Na2 -0.5565458665 -0.4987130011
NaCl -0.6704395802 -0.3107470600
O -0.0913095099 -0.0488051103
O2 -0.1969639043 -0.1139501393
OH -0.1014704640 -0.0599124592
P -0.3297011799 -0.0149567780
P2 -0.6826923729 -0.0555191715
PH2 -0.3421218561 -0.0291597731
PH3 -0.3463591312 -0.0343769099
S -0.3556326868 -0.0325248072
S2 -0.7240220549 -0.0794812009
SO -0.4592730781 -0.0966709187
SO2 -0.5673833435 -0.1660129849
Si -0.3152638734 -0.0092168832
Si2 -0.6393847604 -0.0286119459
Si2H6 -0.6565482603 -0.0502699499
SiH2_1A1 -0.3198519862 -0.0167601630
SiH2_3B1 -0.3173457230 -0.0143539571
SiH3 -0.3250161614 -0.0215254604
SiH4 -0.3292372966 -0.0265220634
SiO -0.4235834216 -0.0774589801

68
Big_data/Mixed_core/avtz/data_LDA_avtz Normal file
View File

@ -0,0 +1,68 @@
Be -0.0321502553 -0.0321502553
BeH -0.0284116222 -0.0284116222
C -0.0392456538 -0.0077510680
C2H2 -0.0796471181 -0.0265348184
C2H4 -0.0809767629 -0.0285547778
C2H6 -0.0821403353 -0.0307641748
CH -0.0390703966 -0.0105832090
CH2_1A1 -0.0401104442 -0.0130155235
CH2_3B1 -0.0383116115 -0.0112591760
CH3 -0.0406976045 -0.0142826396
CH3Cl -0.3089495764 -0.0451154140
CH4 -0.0421675056 -0.0163727247
CN -0.0854940166 -0.0288795893
CO -0.0950170830 -0.0378277748
CO2 -0.1497371720 -0.0654699668
CS -0.2988937061 -0.0329195589
Cl -0.2684479201 -0.0282075541
Cl2 -0.5378650025 -0.0596650744
ClF -0.3329511275 -0.0637281213
ClO -0.3241170753 -0.0548807536
F -0.0643087138 -0.0326644686
F2 -0.1288208088 -0.0677947941
H -0.0000000000 0.0000000000
H2CO -0.0963487669 -0.0407578724
H2O -0.0583976003 -0.0292004501
H2O2 -0.1137021282 -0.0551278953
H2S -0.2582693458 -0.0228473187
H3COH -0.0981795843 -0.0434018812
H3CSH -0.2985172306 -0.0376259838
HCN -0.0862209099 -0.0314633652
HCO -0.0950609596 -0.0386826517
HCl -0.2687189803 -0.0303272803
HF -0.0664615939 -0.0361423019
HOCl -0.3244799762 -0.0563727853
Li -0.0251852251 -0.0251852251
Li2 -0.0499714645 -0.0499714645
LiF -0.0917031801 -0.0606591429
LiH -0.0255835569 -0.0255835569
Mg -0.2368740729 -0.1955204014
N -0.0438557892 -0.0119290626
N2 -0.0930753474 -0.0362281876
N2H4 -0.0968444108 -0.0419310952
NH -0.0456854320 -0.0159805932
NH2 -0.0477151682 -0.0193276508
NH3 -0.0495199098 -0.0220485735
NO -0.1014334418 -0.0431602639
Na -0.2348487780 -0.1935053153
Na2 -0.4667089389 -0.3840871523
NaCl -0.5044491727 -0.2240190449
O -0.0543202627 -0.0224443335
O2 -0.1094059609 -0.0499627025
OH -0.0564403855 -0.0261782279
P -0.2440406570 -0.0094509056
P2 -0.4941795708 -0.0296196210
PH2 -0.2453241132 -0.0144157815
PH3 -0.2449776749 -0.0162368396
S -0.2575464470 -0.0185120678
S2 -0.5171268385 -0.0428611109
SO -0.3130657184 -0.0461394244
SO2 -0.3700065248 -0.0756748057
Si -0.2335297838 -0.0058801605
Si2 -0.4682851084 -0.0160688688
Si2H6 -0.4648251300 -0.0235112154
SiH2_1A1 -0.2287199092 -0.0078336029
SiH2_3B1 -0.2277942755 -0.0068006336
SiH3 -0.2329980402 -0.0101173827
SiH4 -0.2325640572 -0.0120730596
SiO -0.2910617140 -0.0355411504

68
Big_data/Mixed_core/avtz/data_PBE_avtz Normal file
View File

@ -0,0 +1,68 @@
Be -0.0320573718 -0.0320573718
BeH -0.0281723764 -0.0281723764
C -0.0405422502 -0.0061625122
C2H2 -0.0833329076 -0.0241393131
C2H4 -0.0840266418 -0.0258044415
C2H6 -0.0846286841 -0.0275599045
CH -0.0407948294 -0.0091488521
CH2_1A1 -0.0417144760 -0.0115672185
CH2_3B1 -0.0396624910 -0.0096303970
CH3 -0.0419205975 -0.0126292737
CH3Cl -0.3784983303 -0.0413142058
CH4 -0.0432114249 -0.0146168496
CN -0.0914951276 -0.0268502278
CO -0.1038865766 -0.0368927446
CO2 -0.1649297888 -0.0643030912
CS -0.3636006389 -0.0297187993
Cl -0.3361089838 -0.0256699803
Cl2 -0.6743564270 -0.0551672380
ClF -0.4105445334 -0.0628058601
ClO -0.3981552294 -0.0521572752
F -0.0730811873 -0.0335664247
F2 -0.1481115147 -0.0706259598
H 0.0000000000 0.0000000000
H2CO -0.1044662636 -0.0393050133
H2O -0.0644337298 -0.0286515089
H2O2 -0.1259344895 -0.0542300406
H2S -0.3204084169 -0.0202377979
H3COH -0.1056230350 -0.0414262648
H3CSH -0.3621295394 -0.0336020593
HCN -0.0921361372 -0.0294350418
HCO -0.1033771817 -0.0373460574
HCl -0.3367585008 -0.0279301873
HF -0.0758765865 -0.0373640010
HOCl -0.3989539128 -0.0537499528
Li -0.0238156628 -0.0238156628
Li2 -0.0472223492 -0.0472223492
LiF -0.0997978050 -0.0607845836
LiH -0.0242847945 -0.0242847945
Mg -0.2776608650 -0.2475410542
N -0.0461246266 -0.0097621530
N2 -0.1012630961 -0.0346545035
N2H4 -0.1038948362 -0.0392185778
NH -0.0487174549 -0.0141828023
NH2 -0.0510251858 -0.0177431368
NH3 -0.0528564359 -0.0205258276
NO -0.1115830761 -0.0418752720
Na -0.2689528058 -0.2392072486
Na2 -0.5357733952 -0.4759111460
NaCl -0.6066347287 -0.2672583318
O -0.0592346917 -0.0212483373
O2 -0.1212165242 -0.0487190766
OH -0.0621246049 -0.0254246615
P -0.3003840173 -0.0070828756
P2 -0.6081227260 -0.0257378220
PH2 -0.3020683078 -0.0120870715
PH3 -0.3017989530 -0.0138435452
S -0.3190459401 -0.0156932035
S2 -0.6412296085 -0.0380235351
SO -0.3812121410 -0.0433730822
SO2 -0.4455058727 -0.0735368322
Si -0.2845219742 -0.0043048384
Si2 -0.5704984287 -0.0130099308
Si2H6 -0.5671370041 -0.0197413340
SiH2_1A1 -0.2805600759 -0.0064135766
SiH2_3B1 -0.2796766519 -0.0053801218
SiH3 -0.2842803458 -0.0082871468
SiH4 -0.2837394366 -0.0100841009
SiO -0.3486613988 -0.0338089579