LCPQ/quack
4
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-11-18 12:03:59 +01:00
Code Releases Activity
b70c4e1f7a
quack/basis/3-21gsp
Pierre-Francois Loos 847160ad09 basis
2020-01-17 13:57:03 +01:00

336 lines
9.3 KiB
Plaintext
Raw Blame History

HYDROGEN
S 2
1 4.50036231 0.15631167
2 0.68128924 0.90466909
S 1
1 0.15137639 1.0000000
HELIUM
S 2
1 13.62310172 0.17525420
2 1.99894370 0.89346310
S 1
1 0.38294258 1.0000000
LITHIUM
S 3
1 261.70980712 0.02718392
2 39.38599444 0.19946919
3 8.90009112 0.84471834
S 2
1 2.4055052 0.5668080
2 0.7056404 0.4969321
P 2
1 2.4055052 -0.0003168
2 0.7056404 1.0002034
S 1
1 0.0477987 1.0000000
P 1
1 0.0477987 1.0000000
BERYLLIUM
S 3
1 503.79744442 0.02656239
2 75.82361701 0.19608914
3 17.18781371 0.84744314
S 2
1 4.7133022 0.5525236
2 1.4188020 0.5089785
P 2
1 4.7133022 -0.0093932
2 1.4188020 1.0061113
S 1
1 0.1045489 1.0000000
P 1
1 0.1045489 1.0000000
BORON
S 3
1 338.23459961 0.03374414
2 50.98058060 0.23775108
3 11.39060370 0.81212145
S 2
1 0.5671686 0.2264994
2 0.1423699 0.8250854
P 2
1 0.5671686 0.4391700
2 0.1423699 0.6809589
S 1
1 3.0318278 1.0000000
P 1
1 3.0318278 1.0000000
CARBON
S 3
1 499.24042249 0.03330322
2 75.25419194 0.23617745
3 16.86538669 0.81336259
S 2
1 0.8973948 0.2400857
2 0.2174677 0.8160376
P 2
1 0.8973948 0.4621468
2 0.2174677 0.6652910
S 1
1 4.5266045 1.0000000
P 1
1 4.5266045 1.0000000
NITROGEN
S 3
1 693.92431602 0.03294106
2 104.60302038 0.23480293
3 23.49023698 0.81448223
S 2
1 1.2906896 0.2487678
2 0.3074229 0.8099703
P 2
1 1.2906896 0.4766938
2 0.3074229 0.6545521
S 1
1 6.3345667 1.0000000
P 1
1 6.3345667 1.0000000
OXYGEN
S 3
1 910.10034975 0.03280967
2 137.19711335 0.23422391
3 30.85279077 0.81490980
S 2
1 1.7288589 0.2738966
2 0.3995477 0.7911244
P 2
1 1.7288589 0.4815575
2 0.3995477 0.6544786
S 1
1 8.3506598 1.0000000
P 1
1 8.3506598 1.0000000
FLUORINE
S 3
1 1162.26781448 0.03263225
2 175.21411023 0.23347259
3 39.44340117 0.81551836
S 2
1 0.5074697 0.7810006
2 2.2356275 0.2875295
P 2
1 0.5074697 0.6514899
2 2.2356275 0.4876855
S 1
1 10.6990817 1.0000000
P 1
1 10.6990817 1.0000000
NEON
S 3
1 1451.46006052 0.03243674
2 218.80907282 0.23265762
3 49.29660639 0.81620225
S 2
1 0.6313923 0.7759737
2 2.8144747 0.2945506
P 2
1 0.6313923 0.6484726
2 2.8144747 0.4928525
S 1
1 13.3889540 1.0000000
P 1
1 13.3889540 1.0000000
SODIUM
S 3
1 7320.01017255 0.02330366
2 1099.21475690 0.17562017
3 248.47102766 0.86488331
S 3
1 68.1051728 0.3540283
2 20.8661276 0.5735751
3 6.4946014 0.1673502
P 3
1 68.1051728 0.0462077
2 20.8661276 0.2134710
3 6.4946014 0.8276304
S 2
1 2.0250827 0.5518979
2 0.6063515 0.5101106
P 2
1 2.0250827 0.6104457
2 0.6063515 0.4887760
S 1
1 0.0420443 1.0000000
P 1
1 0.0420443 1.0000000
MAGNESIUM
S 3
1 9468.12001271 0.02306231
2 1421.53310401 0.17358024
3 321.28960847 0.86656933
S 3
1 88.0806445 0.3278306
2 27.0170116 0.5707361
3 8.5871857 0.1985993
P 3
1 88.0806445 0.0456736
2 27.0170116 0.2108545
3 8.5871857 0.8281090
S 2
1 2.7439323 0.4841054
2 0.8579011 0.5735537
P 2
1 2.7439323 0.6090629
2 0.8579011 0.4838957
S 1
1 0.0720620 1.0000000
P 1
1 0.0720620 1.0000000
ALUMINUM
S 3
1 11793.72923854 0.02289401
2 1770.45604036 0.17213922
3 400.06339907 0.86776492
S 3
1 109.6400702 0.3105346
2 33.6478488 0.5666240
3 10.8373747 0.2211995
P 3
1 109.6400702 0.0451815
2 33.6478488 0.2092805
3 10.8373747 0.8284277
S 2
1 3.5254310 0.4406920
2 1.1426148 0.6125828
P 2
1 3.5254310 0.6117759
2 1.1426148 0.4758892
S 1
1 0.1132940 1.0000000
P 1
1 0.1132940 1.0000000
SILICON
S 3
1 13955.62828382 0.02280973
2 2094.81304780 0.17143469
3 473.12990622 0.86836878
S 3
1 129.4740398 0.3061627
2 39.6916235 0.5663350
3 12.8265855 0.2259984
P 3
1 129.4740398 0.0228097
2 39.6916235 0.2097172
3 12.8265855 0.8279136
S 2
1 4.2220107 0.4376679
2 1.4174756 0.6125188
P 2
1 4.2220107 0.6281427
2 1.4174756 0.4536954
S 1
1 0.1638884 1.0000000
P 1
1 0.1638884 1.0000000
PHOSPHORUS
S 3
1 15151.94544206 0.02286522
2 2274.34114677 0.17211413
3 513.08292993 0.86787870
S 3
1 139.8203604 0.3270060
2 42.6622982 0.5743894
3 13.5916282 0.1952971
P 3
1 139.8203604 0.0228652
2 42.6622982 0.2145737
3 13.5916282 0.8251566
S 2
1 4.4731734 0.5288481
2 1.5583886 0.5196746
P 2
1 4.4731734 0.6843779
2 1.5583886 0.3881232
S 1
1 0.2203438 1.0000000
P 1
1 0.2203438 1.0000000
SULFUR
S 3
1 12715.98885260 0.02351515
2 1909.10567091 0.17838697
3 429.10047704 0.86294128
S 3
1 115.2856604 0.4539866
2 34.5442995 0.5613456
3 10.4321074 0.0647941
P 3
1 115.2856604 0.0508694
2 34.5442995 0.2501660
3 10.4321074 0.7988686
S 2
1 0.7834588 0.1604044
2 0.2143250 0.8748423
P 2
1 0.7834588 0.3429796
2 0.2143250 0.7527595
S 1
1 3.2298061 1.0000000
P 1
1 3.2298061 1.0000000
CHLORINE
S 3
1 14500.35608106 0.02344138
2 2176.80649430 0.17792925
3 488.98549689 0.86335580
S 3
1 131.1386603 0.4530395
2 39.2194217 0.5631736
3 11.8894499 0.0636309
P 3
1 131.1386603 0.0509077
2 39.2194217 0.2500132
3 11.8894499 0.7986268
S 2
1 0.8699623 0.2313082
2 0.2462718 0.8137426
P 2
1 0.8699623 0.3970012
2 0.2462718 0.7022388
S 1
1 3.7221385 1.0000000
P 1
1 3.7221385 1.0000000
ARGON
S 3
1 16573.92190582 0.02334667
2 2487.85495144 0.17728956
3 558.59858877 0.86391334
S 3
1 149.6098098 0.4474468
2 44.6949256 0.5662798
3 13.6070650 0.0667210
P 3
1 149.6098098 0.0505754
2 44.6949256 0.2494461
3 13.6070650 0.7988248
S 2
1 1.0080542 0.2633373
2 0.2877699 0.7855456
P 2
1 1.0080542 0.4261746
2 0.2877699 0.6751394
S 1
1 4.3095468 1.0000000
P 1
1 4.3095468 1.0000000
View Git Blame Copy Permalink