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This commit is contained in:
EnzoMonino 2021-02-25 16:22:41 +01:00
parent edcc428e04
commit 4fe6a6451b
41 changed files with 1741 additions and 3051 deletions
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Manuscript/H2_B3LYP.pdf
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output/H2/TDDFT/tddft_b3lyp_13th_excitation
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28.7117
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output/H2/TDDFT/tddft_b3lyp_14th_excitation
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29.1972
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16.0200
16.0087
15.9985

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output/H2/TDDFT/tddft_b3lyp_15th_excitation
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29.1972
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output/H2/TDDFT/tddft_b3lyp_eighth_excitation
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21.6709
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output/H2/TDDFT/tddft_b3lyp_eleventh_excitation
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28.4139
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27.2102
26.6130
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25.4768
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output/H2/TDDFT/tddft_b3lyp_fifth_excitation
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output/H2/TDDFT/tddft_b3lyp_first_excitation
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output/H2/TDDFT/tddft_b3lyp_fourth_excitation
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16.4348
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output/H2/TDDFT/tddft_b3lyp_ninth_excitation
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21.8681
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14.5207
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output/H2/TDDFT/tddft_b3lyp_second_excitation
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14.5378
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13.3588
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7.5167
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7.5322
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output/H2/TDDFT/tddft_b3lyp_seventh_excitation
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21.6709
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19.6034
18.8705
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17.5746
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14.9632
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13.9735
13.9336
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13.8775
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13.9712
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14.0974
14.1509
14.1984
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14.2763
14.3076
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output/H2/TDDFT/tddft_b3lyp_sixth_excitation
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19.0447
18.5530
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17.6783
17.2913
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16.6080
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13.0107
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13.0884
13.1126
13.1383
13.1652
13.1930
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output/H2/TDDFT/tddft_b3lyp_tenth_excitation
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24.8434
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23.0074
22.3174
21.6570
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20.4335
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14.6031
14.5887
14.5755

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output/H2/TDDFT/tddft_b3lyp_third_excitation
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14.6686
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13.6317
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9.9532
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9.3563
9.3408
9.3277
9.3170
9.3086
9.3022

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output/H2/TDDFT/tddft_b3lyp_twelfth_excitation
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28.7117
28.1684
27.6136
27.0603
26.5195
25.9972
25.4941
25.0084
24.5377
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23.6378
23.2096
22.7970
22.4005
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21.6555
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20.9695
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19.9192
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19.2402
18.9184
18.6049
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18.0010
17.7131
17.4373
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16.2738
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15.8936
15.8019
15.8027
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15.7332
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15.0673
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15.2112
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15.3913
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15.5523
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15.7467
15.7984
15.5094
15.3972
15.2939
15.1992
15.1126

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output/H2/TDDFT/tddft_bhhlyp_eighth_excitation
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21.9203
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output/H2/TDDFT/tddft_bhhlyp_fifth_excitation
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11.3232
11.2658
11.2106
11.1581
11.1083
11.0615
11.0178
10.9771
10.9396
10.9052
10.8739
10.8457
10.8204
10.7979
10.7783
10.7613

71
output/H2/TDDFT/tddft_bhhlyp_first_excitation
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13.7914
13.0642
12.3404
11.6207
10.9070
10.2015
9.5070
8.8266
8.1636
7.5210
6.9012
6.3064
5.7377
5.1959
4.6813
4.1938
3.7327
3.2974
2.8870
2.5004
2.1365
1.7942
1.4722
1.1695
0.8849
0.6174
0.3658
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71
output/H2/TDDFT/tddft_bhhlyp_fourth_excitation
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@ -1,71 +0,0 @@
16.8958
16.5327
16.1986
15.8932
15.6141
15.3581
15.1217
14.9023
14.6985
14.5093
14.3338
14.1711
14.0202
13.8801
13.7497
13.6282
13.5146
13.4083
13.3087
13.2151
13.0818
12.9030
12.7370
12.5826
12.4390
12.3054
12.1809
12.0649
11.9567
11.8558
11.7615
11.6733
11.5910
11.5140
11.4421
11.3748
11.3120
11.2534
11.1988
11.1480
11.1007
11.0568
11.0159
10.9779
10.9423
10.9090
10.8776
10.8480
10.8199
10.7933
10.7679
10.7439
10.7212
10.6998
10.6798
10.6612
10.6440
10.6282
10.6140
10.6013
10.5900
10.5802
10.5717
10.5643
10.5580
10.5524
10.5474
10.5427
10.5380
10.5331
10.5276

71
output/H2/TDDFT/tddft_bhhlyp_ninth_excitation
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@ -1,71 +0,0 @@
22.2535
21.4938
20.9818
20.5594
20.1659
19.7993
19.4579
19.1397
18.8426
18.5651
18.3055
18.0628
17.8364
17.6256
17.4301
17.2493
17.0825
16.9289
16.7877
16.6580
16.5391
16.4307
16.3321
16.2431
16.1631
16.0918
15.8381
15.5018
15.1813
14.8781
14.5934
14.3279
14.0815
13.8536
13.7442
13.7695
13.7978
13.8286
13.8615
13.8958
13.9310
13.9669
14.0028
14.0384
14.0734
14.1074
14.1403
14.1717
14.2015
14.2295
14.2556
14.2798
14.3019
14.3219
14.3398
14.3557
14.3695
14.3813
14.3912
14.3992
14.4056
14.4103
14.4136
14.4156
14.4165
14.4162
14.4151
14.4132
14.4107
14.4075
14.4040

71
output/H2/TDDFT/tddft_bhhlyp_second_excitation
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@ -1,71 +0,0 @@
14.8853
14.5173
14.1795
13.7844
13.3389
12.9158
12.5137
12.1310
11.7664
11.4190
11.0882
10.7732
10.4737
10.1891
9.9190
9.6631
9.4210
9.1925
8.9771
8.7747
8.5848
8.4072
8.2413
8.0868
7.9431
7.8099
7.6866
7.5727
7.4677
7.3712
7.2827
7.2018
7.1279
7.0606
6.9996
6.9445
6.8947
6.8500
6.8100
6.7744
6.7427
6.7148
6.6902
6.6688
6.6501
6.6341
6.6205
6.6091
6.5996
6.5918
6.5857
6.5811
6.5778
6.5757
6.5746
6.5746
6.5754
6.5770
6.5792
6.5821
6.5856
6.5896
6.5939
6.5987
6.6037
6.6090
6.6145
6.6202
6.6260
6.6320
6.6381

71
output/H2/TDDFT/tddft_bhhlyp_seventh_excitation
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@ -1,71 +0,0 @@
21.9203
21.4348
20.7149
19.9385
19.2008
18.5203
17.8969
17.3264
16.8044
16.3274
15.8920
15.4946
15.1312
14.8378
14.6710
14.5209
14.3867
14.2673
14.1616
14.0687
13.9876
13.9177
13.8581
13.8083
13.7676
13.7356
13.7114
13.6947
13.6849
13.6815
13.6839
13.6919
13.7049
13.7225
13.6433
13.4498
13.2728
13.1123
12.9880
12.9349
12.8866
12.8428
12.8032
12.7673
12.7348
12.7053
12.6785
12.6541
12.6320
12.6439
12.7151
12.7968
12.8871
12.9839
13.0850
13.1883
13.2917
13.3935
13.4920
13.5859
13.6742
13.7564
13.8319
13.9006
13.9625
14.0178
14.0667
14.1095
14.1466
14.1785
14.2056

71
output/H2/TDDFT/tddft_bhhlyp_sixth_excitation
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19.1336
18.6138
18.1335
17.6905
17.2826
16.9075
16.5632
16.2472
15.9573
15.6916
15.4481
15.2254
15.0223
14.8378
14.6710
14.5209
14.3867
14.2673
14.1616
14.0687
13.9876
13.9177
13.8581
13.8083
13.7676
13.7356
13.7114
13.6947
13.6849
13.6815
13.6289
13.5238
13.4269
13.3375
13.2552
13.1795
13.1100
13.0462
12.9688
12.8432
12.7364
12.6491
12.5820
12.5352
12.5085
12.5012
12.5124
12.5409
12.5853
12.6119
12.5937
12.5774
12.5630
12.5505
12.5401
12.5316
12.5253
12.5212
12.5193
12.5198
12.5228
12.5281
12.5357
12.5455
12.5574
12.5711
12.5863
12.6029
12.6204
12.6384
12.6566

71
output/H2/TDDFT/tddft_bhhlyp_tenth_excitation
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@ -1,71 +0,0 @@
25.2419
24.6573
23.9950
23.2762
22.5567
21.8693
21.2174
20.5983
20.0111
19.4565
18.9354
18.4476
17.9922
17.6256
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16.9289
16.7877
16.6580
16.5391
16.4307
16.3321
16.2431
16.1631
16.0918
16.0287
15.9732
15.9249
15.8835
15.8487
15.8202
15.7977
15.7809
15.7694
15.7630
15.7612
15.4910
15.3215
15.1627
15.0164
14.8844
14.7684
14.6703
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14.5329
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14.5074
14.5493
14.6070
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15.0426
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15.4134
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15.5677
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15.6948
15.7480
15.7945
15.3211
15.2131
15.1140
15.0234

71
output/H2/TDDFT/tddft_bhhlyp_third_excitation
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@ -1,71 +0,0 @@
15.2526
14.7414
14.2523
13.8706
13.5885
13.3307
13.0947
12.8782
12.6796
12.4977
12.3312
12.1790
12.0400
11.9130
11.7968
11.6906
11.5932
11.5040
11.4221
11.3470
11.2781
11.2146
11.1561
11.1021
11.0521
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10.9637
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10.8252
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10.6616
10.6210
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10.5282
10.4757
10.4190
10.3581
10.2933
10.2248
10.1532
10.0794
10.0041
9.9283
9.8528
9.7785
9.7061
9.6362
9.5692
9.5054
9.4451
9.3885
9.3357
9.2866
9.2413
9.1997
9.1617
9.1273
9.0963
9.0686
9.0441
9.0227
9.0041
8.9884
8.9752
8.9646
8.9563

71
output/H2/TDDFT/tddft_blyp_eighth_excitation
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@ -1,71 +0,0 @@
21.5601
21.1282
20.7241
20.3463
19.9933
19.6636
19.3557
19.0677
18.7981
18.5451
18.3076
18.0848
17.8660
17.4661
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16.7482
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16.1310
15.8576
15.6060
15.3750
15.1635
14.9699
14.7932
14.6321
14.4855
14.3521
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14.1210
14.0215
13.9314
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14.5255
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14.5320
14.5335
14.5341
14.5339
14.5330
14.5314
14.5294
14.5269

71
output/H2/TDDFT/tddft_blyp_fifth_excitation
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@ -1,71 +0,0 @@
18.8728
18.4047
17.9715
17.5713
17.2024
16.8630
16.5509
16.2644
16.0012
15.6570
15.2367
14.8569
14.5132
14.2012
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11.1906
11.1741
11.1600

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output/H2/TDDFT/tddft_blyp_first_excitation
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2.0125
1.7394
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output/H2/TDDFT/tddft_blyp_fourth_excitation
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16.0642
15.7768
15.5128
15.2723
15.0535
14.8530
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10.9918
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10.7340
10.7346
10.7348
10.7344

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output/H2/TDDFT/tddft_blyp_ninth_excitation
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21.5601
21.1282
20.7241
20.3463
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14.5330
14.5314
14.5294
14.5269

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output/H2/TDDFT/tddft_blyp_second_excitation
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@ -1,71 +0,0 @@
14.1433
13.7804
13.3835
13.0021
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8.0624
8.0708
8.0789
8.0869
8.0947

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output/H2/TDDFT/tddft_blyp_seventh_excitation
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@ -1,71 +0,0 @@
21.4677
20.7479
19.9914
19.2253
18.4925
17.8161
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13.9967
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13.4160
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13.7814
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14.0099
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14.1846
14.2309
14.2717
14.3073
14.3381
14.3645

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output/H2/TDDFT/tddft_blyp_sixth_excitation
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18.8728
18.4047
17.9715
17.5713
17.2024
16.8630
16.5509
16.2644
16.0012
15.7596
15.5380
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14.5689
14.4595
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14.2772
14.2024
14.1375
14.0820
14.0352
13.9967
13.9658
13.9420
13.9248
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13.9081
13.9078
13.8501
13.7768
13.7109
13.6518
13.5990
13.4892
13.3520
13.2292
13.1211
13.0285
12.9521
12.8923
12.8495
12.8236
12.8144
12.8214
12.8438
12.8805
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12.9920
13.0638
13.1440
13.2308
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13.3456
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13.3675
13.3812
13.3971
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13.4357
13.4583
13.4830
13.5096
13.5382
13.5686
13.6006
13.6340
13.6684
13.7035

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output/H2/TDDFT/tddft_blyp_tenth_excitation
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24.5872
24.0922
23.5003
22.8361
22.1634
21.5191
20.9070
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15.3918
15.2921
15.2011
15.1179

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output/H2/TDDFT/tddft_blyp_third_excitation
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14.1924
13.8436
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