mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-26 06:01:49 +02:00
Add geometries for QUEST#3
This commit is contained in:
parent
ed4091eb13
commit
7280632d77
12
static/data/structures/10/1021/acs/jctc/9b01216/acetone.xyz
Normal file
12
static/data/structures/10/1021/acs/jctc/9b01216/acetone.xyz
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
10
|
||||||
|
^1A_1,CC3,aug-cc-pVTZ
|
||||||
|
C 0.00000000 0.00000000 0.09952607
|
||||||
|
C 0.00000000 1.28064878 -0.69726875
|
||||||
|
C 0.00000000 -1.28064878 -0.69726875
|
||||||
|
O 0.00000000 0.00000000 1.31378347
|
||||||
|
H 0.00000000 2.13623936 -0.02743854
|
||||||
|
H 0.00000000 -2.13623936 -0.02743854
|
||||||
|
H 0.87875832 1.31458483 -1.34408516
|
||||||
|
H -0.87875832 1.31458483 -1.34408516
|
||||||
|
H 0.87875832 -1.31458483 -1.34408516
|
||||||
|
H -0.87875832 -1.31458483 -1.34408516
|
10
static/data/structures/10/1021/acs/jctc/9b01216/acrolein.xyz
Normal file
10
static/data/structures/10/1021/acs/jctc/9b01216/acrolein.xyz
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
8
|
||||||
|
^1A^\prime,CC3,aug-cc-pVTZ
|
||||||
|
C -0.59080028 -0.36168618 0.00000000
|
||||||
|
C 0.63844091 0.44299839 0.00000000
|
||||||
|
C 1.83535092 -0.15278741 0.00000000
|
||||||
|
O -1.71276891 0.10153431 0.00000000
|
||||||
|
H -0.42659017 -1.45390030 0.00000000
|
||||||
|
H 0.52229692 1.51669338 0.00000000
|
||||||
|
H 2.75664742 0.40981367 0.00000000
|
||||||
|
H 1.91007339 -1.23298686 0.00000000
|
14
static/data/structures/10/1021/acs/jctc/9b01216/benzene.xyz
Normal file
14
static/data/structures/10/1021/acs/jctc/9b01216/benzene.xyz
Normal file
@ -0,0 +1,14 @@
|
|||||||
|
12
|
||||||
|
^1A_{1g},CC3,aug-cc-pVTZ
|
||||||
|
C 0.00000000 1.39250319 0.00000000
|
||||||
|
C -1.20594314 0.69625160 0.00000000
|
||||||
|
C -1.20594314 -0.69625160 0.00000000
|
||||||
|
C 0.00000000 -1.39250319 0.00000000
|
||||||
|
C 1.20594314 -0.69625160 0.00000000
|
||||||
|
C 1.20594314 0.69625160 0.00000000
|
||||||
|
H -2.14171677 1.23652075 0.00000000
|
||||||
|
H -2.14171677 -1.23652075 0.00000000
|
||||||
|
H 0.00000000 -2.47304151 0.00000000
|
||||||
|
H 2.14171677 -1.23652075 0.00000000
|
||||||
|
H 2.14171677 1.23652075 0.00000000
|
||||||
|
H 0.00000000 2.47304151 0.00000000
|
@ -0,0 +1,12 @@
|
|||||||
|
10
|
||||||
|
^1A_g,CC3,aug-cc-pVTZ
|
||||||
|
C 0.60673471 0.00000000 0.39936380
|
||||||
|
C -0.60673471 0.00000000 -0.39936380
|
||||||
|
C 1.84223863 0.00000000 -0.11897388
|
||||||
|
C -1.84223863 0.00000000 0.11897388
|
||||||
|
H 0.48033933 0.00000000 1.47579018
|
||||||
|
H -0.48033933 0.00000000 -1.47579018
|
||||||
|
H 1.99778057 0.00000000 -1.19009558
|
||||||
|
H -1.99778057 0.00000000 1.19009558
|
||||||
|
H 2.71819794 0.00000000 0.51257105
|
||||||
|
H -2.71819794 0.00000000 -0.51257105
|
@ -0,0 +1,15 @@
|
|||||||
|
5
|
||||||
|
^1\Sigma^+,CC3,aug-cc-pVTZ
|
||||||
|
C 0.00000000 0.00000000 -1.90038216
|
||||||
|
C 0.00000000 0.00000000 -0.69160236
|
||||||
|
C 0.00000000 0.00000000 0.68200486
|
||||||
|
N 0.00000000 0.00000000 1.84519972
|
||||||
|
H 0.00000000 0.00000000 -2.96138090
|
||||||
|
|
||||||
|
5
|
||||||
|
^1A^\prime,aug-cc-pVTZ
|
||||||
|
C 1.05523849 0.00000000 1.49112124
|
||||||
|
C -0.03865253 0.00000000 0.70447126
|
||||||
|
C -0.33671613 0.00000000 -0.60620783
|
||||||
|
N -0.73955561 0.00000000 -1.72593604
|
||||||
|
H 1.00940477 0.00000000 2.57857037
|
@ -0,0 +1,7 @@
|
|||||||
|
5
|
||||||
|
^1A^\prime,CC3,aug-cc-pVTZ
|
||||||
|
C -0.48452250 0.00000000 -0.64836291
|
||||||
|
C -0.00577977 0.00000000 0.73832485
|
||||||
|
N 0.33957439 0.00000000 1.84587767
|
||||||
|
O 0.26900027 0.00000000 -1.58931955
|
||||||
|
H -1.57272638 0.00000000 -0.75442506
|
13
static/data/structures/10/1021/acs/jctc/9b01216/cyanogen.xyz
Normal file
13
static/data/structures/10/1021/acs/jctc/9b01216/cyanogen.xyz
Normal file
@ -0,0 +1,13 @@
|
|||||||
|
4
|
||||||
|
^1\Sigma_g^+,CC3,aug-cc-pVTZ
|
||||||
|
0.00000000 0.00000000 0.69005726
|
||||||
|
C 0.00000000 0.00000000 -0.69005726
|
||||||
|
N 0.00000000 0.00000000 1.85097785
|
||||||
|
N 0.00000000 0.00000000 -1.85097785
|
||||||
|
|
||||||
|
4
|
||||||
|
^1\Sigma_g^+,CC3,aug-cc-pVTZ
|
||||||
|
C 0.00000000 0.00000000 0.64974555
|
||||||
|
C 0.00000000 0.00000000 -0.64974555
|
||||||
|
N 0.00000000 0.00000000 1.88631863
|
||||||
|
N 0.00000000 0.00000000 -1.88631863
|
@ -0,0 +1,13 @@
|
|||||||
|
11
|
||||||
|
^1A_1,CC3,aug-cc-pVTZ
|
||||||
|
C 0.00000000 0.00000000 -1.23358114
|
||||||
|
C 0.00000000 1.17587987 -0.30094937
|
||||||
|
C 0.00000000 -1.17587987 -0.30094937
|
||||||
|
C 0.00000000 0.73298691 0.97248442
|
||||||
|
C 0.00000000 -0.73298691 0.97248442
|
||||||
|
H 0.87912477 0.00000000 -1.88606325
|
||||||
|
H -0.87912477 0.00000000 -1.88606325
|
||||||
|
H 0.00000000 2.20428981 -0.62504626
|
||||||
|
H 0.00000000 -2.20428981 -0.62504626
|
||||||
|
H 0.00000000 1.34683318 1.85927632
|
||||||
|
H 0.00000000 -1.34683318 1.85927632
|
@ -0,0 +1,8 @@
|
|||||||
|
6
|
||||||
|
^1A_1,CC3,aug-cc-pVTZ
|
||||||
|
C 0.00000000 0.66798433 -1.51647332
|
||||||
|
C 0.00000000 -0.66798433 -1.51647332
|
||||||
|
C 0.00000000 0.00000000 -0.26053106
|
||||||
|
S 0.00000000 0.00000000 1.36433357
|
||||||
|
H 0.00000000 1.57574861 -2.09085356
|
||||||
|
H 0.00000000 -1.57574861 -2.09085356
|
@ -0,0 +1,8 @@
|
|||||||
|
6
|
||||||
|
^1A_1,CC3,aug-cc-pVTZ
|
||||||
|
C 0.00000000 0.67465769 -0.98919371
|
||||||
|
C 0.00000000 -0.67465769 -0.98919371
|
||||||
|
C 0.00000000 0.00000000 0.27419081
|
||||||
|
O 0.00000000 0.00000000 1.47813364
|
||||||
|
H 0.00000000 1.54938521 -1.61758804
|
||||||
|
H 0.00000000 -1.54938521 -1.61758804
|
@ -0,0 +1,8 @@
|
|||||||
|
6
|
||||||
|
^1\Sigma_g,CC3,aug-cc-pVTZ
|
||||||
|
C 0.00000000 0.00000000 0.68500773
|
||||||
|
C 0.00000000 0.00000000 -0.68500773
|
||||||
|
C 0.00000000 0.00000000 1.89682740
|
||||||
|
C 0.00000000 0.00000000 -1.89682740
|
||||||
|
H 0.00000000 0.00000000 2.95779899
|
||||||
|
H 0.00000000 0.00000000 -2.95779899
|
11
static/data/structures/10/1021/acs/jctc/9b01216/furan.xyz
Normal file
11
static/data/structures/10/1021/acs/jctc/9b01216/furan.xyz
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
9
|
||||||
|
^1A_1,CC3,aug-cc-pVTZ
|
||||||
|
C 0.00000000 1.09204092 -0.31777753
|
||||||
|
C 0.00000000 -1.09204092 -0.31777753
|
||||||
|
C 0.00000000 0.71623383 0.98604985
|
||||||
|
C 0.00000000 -0.71623383 0.98604985
|
||||||
|
O 0.00000000 0.00000000 -1.13214994
|
||||||
|
H 0.00000000 2.04440888 -0.81369302
|
||||||
|
H 0.00000000 -2.04440888 -0.81369302
|
||||||
|
H 0.00000000 1.37146217 1.83713421
|
||||||
|
H 0.00000000 -1.37146217 1.83713421
|
@ -0,0 +1,8 @@
|
|||||||
|
6
|
||||||
|
^1A_g,CC3,aug-cc-pVTZ
|
||||||
|
C 0.64221096 0.40132913 0.00000000
|
||||||
|
C -0.64221096 -0.40132913 0.00000000
|
||||||
|
O 1.72290261 -0.13998423 0.00000000
|
||||||
|
O -1.72290261 0.13998423 0.00000000
|
||||||
|
H 0.50872597 1.49166188 0.00000000
|
||||||
|
H -0.50872597 -1.49166188 0.00000000
|
@ -0,0 +1,11 @@
|
|||||||
|
9
|
||||||
|
^1A^\prime,CC3,aug-cc-pVTZ
|
||||||
|
C 0.22047002 1.09013818 0.00000000
|
||||||
|
C -0.80762172 -0.85908302 0.00000000
|
||||||
|
C 0.55119348 -1.02135132 0.00000000
|
||||||
|
N -1.00726640 0.50226832 0.00000000
|
||||||
|
N 1.18649703 0.20152884 0.00000000
|
||||||
|
H 0.34661972 2.15771096 0.00000000
|
||||||
|
H -1.89181141 0.97423200 0.00000000
|
||||||
|
H -1.62120791 -1.55873998 0.00000000
|
||||||
|
H 1.10425494 -1.94208619 0.00000000
|
@ -0,0 +1,14 @@
|
|||||||
|
12
|
||||||
|
^1A_1,CC3,aug-cc-pVTZ
|
||||||
|
C 0.00000000 0.00000000 1.43296298
|
||||||
|
C 0.00000000 0.00000000 0.09753414
|
||||||
|
C 0.00000000 1.26946740 -0.70106844
|
||||||
|
C 0.00000000 -1.26946740 -0.70106844
|
||||||
|
H 0.00000000 0.92525791 1.99336457
|
||||||
|
H 0.00000000 -0.92525791 1.99336457
|
||||||
|
H 0.00000000 2.14791527 -0.05599757
|
||||||
|
H 0.00000000 -2.14791527 -0.05599757
|
||||||
|
H 0.87857701 1.31414761 -1.34985792
|
||||||
|
H -0.87857701 1.31414761 -1.34985792
|
||||||
|
H 0.87857701 -1.31414761 -1.34985792
|
||||||
|
H -0.87857701 -1.31414761 -1.34985792
|
@ -0,0 +1,10 @@
|
|||||||
|
8
|
||||||
|
^1A_1,CC3,aug-cc-pVTZ
|
||||||
|
C 0.00000000 0.00000000 0.28317798
|
||||||
|
C 0.00000000 0.00000000 1.61261370
|
||||||
|
C 0.00000000 0.66169883 -0.99787773
|
||||||
|
C 0.00000000 -0.66169883 -0.99787773
|
||||||
|
H 0.00000000 1.57106116 -1.56779476
|
||||||
|
H 0.00000000 -1.57106116 -1.56779476
|
||||||
|
H 0.00000000 0.92783298 2.16226244
|
||||||
|
H 0.00000000 -0.92783298 2.16226244
|
@ -0,0 +1,8 @@
|
|||||||
|
6
|
||||||
|
^1A^\prime,CC3,aug-CC-pVTZ
|
||||||
|
C -0.41302871 0.00000000 -0.73502918
|
||||||
|
C -0.09458282 0.00000000 0.67642536
|
||||||
|
C 0.12575216 0.00000000 1.86611591
|
||||||
|
O 0.42410376 0.00000000 -1.61202369
|
||||||
|
H -1.48546959 0.00000000 -0.96717057
|
||||||
|
H 0.33881211 0.00000000 2.90440602
|
12
static/data/structures/10/1021/acs/jctc/9b01216/pyrazine.xyz
Normal file
12
static/data/structures/10/1021/acs/jctc/9b01216/pyrazine.xyz
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
10
|
||||||
|
^1A_g,CC3,aug-CC-pVTZ
|
||||||
|
C 0.00000000 1.12814594 0.69592552
|
||||||
|
C 0.00000000 -1.12814594 0.69592552
|
||||||
|
C 0.00000000 1.12814594 -0.69592552
|
||||||
|
C 0.00000000 -1.12814594 -0.69592552
|
||||||
|
N 0.00000000 0.00000000 1.41089287
|
||||||
|
N 0.00000000 0.00000000 -1.41089287
|
||||||
|
H 0.00000000 2.05718388 1.24480592
|
||||||
|
H 0.00000000 -2.05718388 1.24480592
|
||||||
|
H 0.00000000 2.05718388 -1.24480592
|
||||||
|
H 0.00000000 -2.05718388 -1.24480592
|
@ -0,0 +1,12 @@
|
|||||||
|
10
|
||||||
|
^1A_1,CC3,aug-CC-pVTZ
|
||||||
|
C 0.00000000 0.68872866 -1.22532499
|
||||||
|
C 0.00000000 -0.68872866 -1.22532499
|
||||||
|
C 0.00000000 1.31909012 0.01859220
|
||||||
|
C 0.00000000 -1.31909012 0.01859220
|
||||||
|
N 0.00000000 0.66797114 1.18061915
|
||||||
|
N 0.00000000 -0.66797114 1.18061915
|
||||||
|
H 0.00000000 2.39613649 0.10212978
|
||||||
|
H 0.00000000 -2.39613649 0.10212978
|
||||||
|
H 0.00000000 1.26479437 -2.13770502
|
||||||
|
H 0.00000000 -1.26479437 -2.13770502
|
13
static/data/structures/10/1021/acs/jctc/9b01216/pyridine.xyz
Normal file
13
static/data/structures/10/1021/acs/jctc/9b01216/pyridine.xyz
Normal file
@ -0,0 +1,13 @@
|
|||||||
|
11
|
||||||
|
^1A_1,CC3,aug-CC-pVTZ
|
||||||
|
C 0.00000000 0.00000000 -1.40999871
|
||||||
|
C 0.00000000 1.19326807 -0.69888375
|
||||||
|
C 0.00000000 -1.19326807 -0.69888375
|
||||||
|
C 0.00000000 1.13984027 0.69147391
|
||||||
|
C 0.00000000 -1.13984027 0.69147391
|
||||||
|
N 0.00000000 0.00000000 1.39056622
|
||||||
|
H 0.00000000 0.00000000 -2.49052765
|
||||||
|
H 0.00000000 2.14723447 -1.20454196
|
||||||
|
H 0.00000000 -2.14723447 -1.20454196
|
||||||
|
H 0.00000000 2.05352021 1.27183287
|
||||||
|
H 0.00000000 -2.05352021 1.27183287
|
@ -0,0 +1,12 @@
|
|||||||
|
10
|
||||||
|
^1A_1,CC3,aug-CC-pVTZ
|
||||||
|
C 0.00000000 0.00000000 1.27806007
|
||||||
|
C 0.00000000 0.00000000 -1.37803506
|
||||||
|
C 0.00000000 1.18150751 -0.65019687
|
||||||
|
C 0.00000000 -1.18150751 -0.65019687
|
||||||
|
N 0.00000000 1.19707397 0.68591814
|
||||||
|
N 0.00000000 -1.19707397 0.68591814
|
||||||
|
H 0.00000000 0.00000000 2.35896752
|
||||||
|
H 0.00000000 0.00000000 -2.45602226
|
||||||
|
H 0.00000000 2.14395798 -1.14488415
|
||||||
|
H 0.00000000 -2.14395798 -1.14488415
|
12
static/data/structures/10/1021/acs/jctc/9b01216/pyrrole.xyz
Normal file
12
static/data/structures/10/1021/acs/jctc/9b01216/pyrrole.xyz
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
10
|
||||||
|
^1A_1,CC3,aug-CC-pVTZ
|
||||||
|
C 0.00000000 1.12145687 0.33167012
|
||||||
|
C 0.00000000 -1.12145687 0.33167012
|
||||||
|
C 0.00000000 0.71210775 -0.98166028
|
||||||
|
C 0.00000000 -0.71210775 -0.98166028
|
||||||
|
N 0.00000000 0.00000000 1.11621673
|
||||||
|
H 0.00000000 0.00000000 2.11807071
|
||||||
|
H 0.00000000 2.10426476 0.76640842
|
||||||
|
H 0.00000000 -2.10426476 0.76640842
|
||||||
|
H 0.00000000 1.35853844 -1.84067536
|
||||||
|
H 0.00000000 -1.35853844 -1.84067536
|
@ -0,0 +1,10 @@
|
|||||||
|
8
|
||||||
|
^1A_g,CC3,aug-CC-pVTZ
|
||||||
|
C 0.00000000 0.00000000 1.26054332
|
||||||
|
C 0.00000000 0.00000000 -1.26054332
|
||||||
|
N 1.19421138 0.00000000 0.66133002
|
||||||
|
N -1.19421138 0.00000000 0.66133002
|
||||||
|
N 1.19421138 0.00000000 -0.66133002
|
||||||
|
N -1.19421138 0.00000000 -0.66133002
|
||||||
|
H 0.00000000 0.00000000 2.33817427
|
||||||
|
H 0.00000000 0.00000000 -2.33817427
|
@ -0,0 +1,12 @@
|
|||||||
|
10
|
||||||
|
^1A_1,CC3,aug-CC-pVTZ
|
||||||
|
C 0.00000000 0.00000000 0.36235955
|
||||||
|
C 0.00000000 1.26230829 1.16781524
|
||||||
|
C 0.00000000 -1.26230829 1.16781524
|
||||||
|
S 0.00000000 0.00000000 -1.26960357
|
||||||
|
H 0.00000000 2.14109996 0.52965672
|
||||||
|
H 0.00000000 -2.14109996 0.52965672
|
||||||
|
H 0.87787737 1.28379569 1.81884557
|
||||||
|
H -0.87787737 1.28379569 1.81884557
|
||||||
|
H 0.87787737 -1.28379569 1.81884557
|
||||||
|
H -0.87787737 -1.28379569 1.81884557
|
@ -0,0 +1,11 @@
|
|||||||
|
9
|
||||||
|
^1A_1,CC3,aug-CC-pVTZ
|
||||||
|
C 0.00000000 1.23479556 -0.05216852
|
||||||
|
C 0.00000000 -1.23479556 -0.05216852
|
||||||
|
C 0.00000000 0.71106451 -1.31393498
|
||||||
|
C 0.00000000 -0.71106451 -1.31393498
|
||||||
|
S 0.00000000 0.00000000 1.14964115
|
||||||
|
H 0.00000000 2.27031849 0.23589289
|
||||||
|
H 0.00000000 -2.27031849 0.23589289
|
||||||
|
H 0.00000000 1.31638150 -2.20544335
|
||||||
|
H 0.00000000 -1.31638150 -2.20544335
|
@ -0,0 +1,8 @@
|
|||||||
|
6
|
||||||
|
A^\prime,CC3,aug-CC-pVTZ
|
||||||
|
C -0.00202635 0.00000000 -0.66279397
|
||||||
|
C -1.20563726 0.00000000 0.08018483
|
||||||
|
C -2.25593316 0.00000000 0.68554269
|
||||||
|
S 1.49185792 0.00000000 -0.00438674
|
||||||
|
H -0.12201234 0.00000000 -1.74026373
|
||||||
|
H -3.16296081 0.00000000 1.23407793
|
11
static/data/structures/10/1021/acs/jctc/9b01216/triazine.xyz
Normal file
11
static/data/structures/10/1021/acs/jctc/9b01216/triazine.xyz
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
9
|
||||||
|
^1A_1^\prime,CC3,aug-CC-pVTZ
|
||||||
|
C 0.00000000 -1.11875858 -0.64591557
|
||||||
|
C 0.00000000 0.00000000 1.29183114
|
||||||
|
C 0.00000000 1.11875858 -0.64591557
|
||||||
|
N 0.00000000 -1.18866290 0.68627484
|
||||||
|
N 0.00000000 1.18866290 0.68627484
|
||||||
|
N 0.00000000 0.00000000 -1.37254969
|
||||||
|
H 0.00000000 2.05477770 -1.18632646
|
||||||
|
H 0.00000000 -2.05477770 -1.18632646
|
||||||
|
H 0.00000000 0.00000000 2.37265291
|
Loading…
Reference in New Issue
Block a user