mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-25 13:53:48 +01:00
Add molecule parameter to each XYZ
This commit is contained in:
parent
f45f0f0436
commit
d77fb78cc9
@ -1,5 +1,5 @@
|
|||||||
7
|
7
|
||||||
^1A^\prime,CC3,aug-cc-pVTZ
|
Acetaldehyde,^1A^\prime,CC3,aug-cc-pVTZ
|
||||||
C -0.00124094 0.00000000 0.46104598
|
C -0.00124094 0.00000000 0.46104598
|
||||||
C -0.93054640 0.00000000 -0.71424991
|
C -0.93054640 0.00000000 -0.71424991
|
||||||
O 1.20624568 0.00000000 0.38083840
|
O 1.20624568 0.00000000 0.38083840
|
||||||
|
@ -1,19 +1,19 @@
|
|||||||
4
|
4
|
||||||
^1\Sigma_g,CC3,aug-cc-pVTZ
|
Acetylene,^1\Sigma_g,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 0.60351788
|
C 0.00000000 0.00000000 0.60351788
|
||||||
C 0.00000000 0.00000000 -0.60351788
|
C 0.00000000 0.00000000 -0.60351788
|
||||||
H 0.00000000 0.00000000 1.66166429
|
H 0.00000000 0.00000000 1.66166429
|
||||||
H 0.00000000 0.00000000 -1.66166429
|
H 0.00000000 0.00000000 -1.66166429
|
||||||
|
|
||||||
4
|
4
|
||||||
^1A_u,CC3,aug-cc-pVTZ
|
Acetylene,^1A_u,CC3,aug-cc-pVTZ
|
||||||
C 0.68564316 0.00000000 -0.00976886
|
C 0.68564316 0.00000000 -0.00976886
|
||||||
C -0.68564316 0.00000000 0.00976886
|
C -0.68564316 0.00000000 0.00976886
|
||||||
H 1.28028433 0.00000000 0.90426692
|
H 1.28028433 0.00000000 0.90426692
|
||||||
H -1.28028433 0.00000000 -0.90426692
|
H -1.28028433 0.00000000 -0.90426692
|
||||||
|
|
||||||
4
|
4
|
||||||
^1A_2,CC3,aug-cc-pVTZ
|
Acetylene,^1A_2,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.67117931 -0.06205209
|
C 0.00000000 0.67117931 -0.06205209
|
||||||
C 0.00000000 -0.67117931 -0.06205209
|
C 0.00000000 -0.67117931 -0.06205209
|
||||||
H 0.00000000 1.41439715 0.73888624
|
H 0.00000000 1.41439715 0.73888624
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
4
|
4
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
Ammonia,^1A_1,CC3,aug-cc-pVTZ
|
||||||
N 0.06775910 0.00000000 0.00000000
|
N 0.06775910 0.00000000 0.00000000
|
||||||
H -0.31382291 0.46874559 -0.81189118
|
H -0.31382291 0.46874559 -0.81189118
|
||||||
H -0.31382291 -0.93749118 0.00000000
|
H -0.31382291 -0.93749118 0.00000000
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
2
|
2
|
||||||
^1\Sigma^+,CC3,aug-cc-pVTZ
|
Carbon monoxide,^1\Sigma^+,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 -0.66116488
|
C 0.00000000 0.00000000 -0.66116488
|
||||||
O 0.00000000 0.00000000 0.47237899
|
O 0.00000000 0.00000000 0.47237899
|
@ -1,5 +1,5 @@
|
|||||||
7
|
7
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
Cyclopropene,^1A_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 -0.88277808
|
C 0.00000000 0.00000000 -0.88277808
|
||||||
C 0.00000000 0.64836859 0.47986540
|
C 0.00000000 0.64836859 0.47986540
|
||||||
C 0.00000000 -0.64836859 0.47986540
|
C 0.00000000 -0.64836859 0.47986540
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
5
|
5
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
Diazomethane^1A_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 -1.22149978
|
C 0.00000000 0.00000000 -1.22149978
|
||||||
N 0.00000000 0.00000000 0.07650786
|
N 0.00000000 0.00000000 0.07650786
|
||||||
N 0.00000000 0.00000000 1.21670126
|
N 0.00000000 0.00000000 1.21670126
|
||||||
@ -7,7 +7,7 @@ H 0.00000000 0.95185857 -1.71597520
|
|||||||
H 0.00000000 -0.95185857 -1.71597520
|
H 0.00000000 -0.95185857 -1.71597520
|
||||||
|
|
||||||
5
|
5
|
||||||
^1A^\prime,CC3,aug-cc-pVTZ
|
Diazomethane^1A^\prime,CC3,aug-cc-pVTZ
|
||||||
C 0.95360965 0.00000000 -0.54711349
|
C 0.95360965 0.00000000 -0.54711349
|
||||||
N -0.00922733 0.00000000 0.44843717
|
N -0.00922733 0.00000000 0.44843717
|
||||||
N -1.19172700 0.00000000 0.28594082
|
N -1.19172700 0.00000000 0.28594082
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
2
|
2
|
||||||
^1\Sigma_g,CC3,aug-cc-pVTZ
|
Dinitrogen,^1\Sigma_g,CC3,aug-cc-pVTZ
|
||||||
N 0.00000000 0.00000000 0.55038998
|
N 0.00000000 0.00000000 0.55038998
|
||||||
N 0.00000000 0.00000000 -0.55038998
|
N 0.00000000 0.00000000 -0.55038998
|
@ -1,5 +1,5 @@
|
|||||||
6
|
6
|
||||||
^1A_g,CC3,aug-cc-pVTZ
|
Ethylene,^1A_g,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.66690396 0.00000000
|
C 0.00000000 0.66690396 0.00000000
|
||||||
C 0.00000000 -0.66690396 0.00000000
|
C 0.00000000 -0.66690396 0.00000000
|
||||||
H 0.00000000 1.22952195 0.92229064
|
H 0.00000000 1.22952195 0.92229064
|
||||||
|
@ -1,12 +1,12 @@
|
|||||||
4
|
4
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
Formaldehyde,^1A_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 -0.60298508
|
C 0.00000000 0.00000000 -0.60298508
|
||||||
O 0.00000000 0.00000000 0.60539399
|
O 0.00000000 0.00000000 0.60539399
|
||||||
H 0.00000000 0.93467313 -1.18217476
|
H 0.00000000 0.93467313 -1.18217476
|
||||||
H 0.00000000 -0.93467313 -1.18217476
|
H 0.00000000 -0.93467313 -1.18217476
|
||||||
|
|
||||||
4
|
4
|
||||||
^1A^\prime,CC3,aug-cc-pVTZ
|
Formaldehyde,^1A^\prime,CC3,aug-cc-pVTZ
|
||||||
C -0.05261453 0.00000000 0.67243114
|
C -0.05261453 0.00000000 0.67243114
|
||||||
O 0.01051633 0.00000000 -0.65237250
|
O 0.01051633 0.00000000 -0.65237250
|
||||||
H 0.22637595 0.93521292 1.15609813
|
H 0.22637595 0.93521292 1.15609813
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
6
|
6
|
||||||
^1A^\prime,CC3,aug-cc-pVTZ
|
Formamide^1A^\prime,CC3,aug-cc-pVTZ
|
||||||
C 0.00096902 0.00000000 0.41970790
|
C 0.00096902 0.00000000 0.41970790
|
||||||
O 1.20026470 0.00000000 0.23240841
|
O 1.20026470 0.00000000 0.23240841
|
||||||
N -0.93604058 0.00000000 -0.56208803
|
N -0.93604058 0.00000000 -0.56208803
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
2
|
2
|
||||||
^1\Sigma^+,CC3,aug-cc-pVTZ
|
Hydrogen_Chloride,^1\Sigma^+,CC3,aug-cc-pVTZ
|
||||||
Cl 0.00000000 0.00000000 -0.01317536
|
Cl 0.00000000 0.00000000 -0.01317536
|
||||||
H 0.00000000 0.00000000 1.26199843
|
H 0.00000000 0.00000000 1.26199843
|
@ -1,5 +1,5 @@
|
|||||||
5
|
5
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
Ketene,^1A_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 -1.29547953
|
C 0.00000000 0.00000000 -1.29547953
|
||||||
C 0.00000000 0.00000000 0.01851350
|
C 0.00000000 0.00000000 0.01851350
|
||||||
O 0.00000000 0.00000000 1.18357846
|
O 0.00000000 0.00000000 1.18357846
|
||||||
@ -7,7 +7,7 @@ H 0.00000000 0.93893013 -1.81881376
|
|||||||
H 0.00000000 -0.93893013 -1.81881376
|
H 0.00000000 -0.93893013 -1.81881376
|
||||||
|
|
||||||
5
|
5
|
||||||
^1A^\prime,CC3,aug-cc-pVTZ
|
Ketene,^1A^\prime,CC3,aug-cc-pVTZ
|
||||||
C 1.08114240 0.00000000 -0.49243496
|
C 1.08114240 0.00000000 -0.49243496
|
||||||
C 0.00212157 0.00000000 0.44202910
|
C 0.00212157 0.00000000 0.44202910
|
||||||
O -1.18382434 0.00000000 0.24863171
|
O -1.18382434 0.00000000 0.24863171
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
5
|
5
|
||||||
^1A^\prime,CC3,aug-cc-pVTZ
|
Methanimine,^1A^\prime,CC3,aug-cc-pVTZ
|
||||||
C 0.05660421 0.00000000 0.58786894
|
C 0.05660421 0.00000000 0.58786894
|
||||||
N 0.05696070 0.00000000 -0.68622506
|
N 0.05696070 0.00000000 -0.68622506
|
||||||
H -0.84213766 0.00000000 1.20280208
|
H -0.84213766 0.00000000 1.20280208
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
6
|
6
|
||||||
^1A^\prime,CC3,aug-cc-pVTZ
|
Nitrosomethane,^1A^\prime,CC3,aug-cc-pVTZ
|
||||||
C -0.94419297 0.00000000 -0.56740524
|
C -0.94419297 0.00000000 -0.56740524
|
||||||
N -0.00286683 0.00000000 0.57183096
|
N -0.00286683 0.00000000 0.57183096
|
||||||
O 1.15791903 0.00000000 0.22993880
|
O 1.15791903 0.00000000 0.22993880
|
||||||
@ -8,7 +8,7 @@ H -1.57415127 0.88267715 -0.45733920
|
|||||||
H -1.57415127 -0.88267715 -0.45733920
|
H -1.57415127 -0.88267715 -0.45733920
|
||||||
|
|
||||||
6
|
6
|
||||||
^1A^\prime,CC3,aug-cc-pVTZ
|
Nitrosomethane,^1A^\prime,CC3,aug-cc-pVTZ
|
||||||
C 0.98589034 0.00000000 -0.56111355
|
C 0.98589034 0.00000000 -0.56111355
|
||||||
N 0.00337982 0.00000000 0.54265012
|
N 0.00337982 0.00000000 0.54265012
|
||||||
O -1.20082518 0.00000000 0.25241483
|
O -1.20082518 0.00000000 0.25241483
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
8
|
8
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
Streptocyanine-C1,^1A_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 0.42592856
|
C 0.00000000 0.00000000 0.42592856
|
||||||
N 0.00000000 1.16113896 -0.17770068
|
N 0.00000000 1.16113896 -0.17770068
|
||||||
N 0.00000000 -1.16113896 -0.17770068
|
N 0.00000000 -1.16113896 -0.17770068
|
||||||
|
@ -1,12 +1,12 @@
|
|||||||
4
|
4
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
Thioformaldehyde,^1A_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 -1.10427274
|
C 0.00000000 0.00000000 -1.10427274
|
||||||
S 0.00000000 0.00000000 0.51463116
|
S 0.00000000 0.00000000 0.51463116
|
||||||
H 0.00000000 0.91895736 -1.67756323
|
H 0.00000000 0.91895736 -1.67756323
|
||||||
H 0.00000000 -0.91895736 -1.67756323
|
H 0.00000000 -0.91895736 -1.67756323
|
||||||
|
|
||||||
4
|
4
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
Thioformaldehyde,^1A_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 -1.16554829
|
C 0.00000000 0.00000000 -1.16554829
|
||||||
S 0.00000000 0.00000000 0.54355587
|
S 0.00000000 0.00000000 0.54355587
|
||||||
H 0.00000000 0.93470789 -1.70347110
|
H 0.00000000 0.93470789 -1.70347110
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
3
|
3
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
Water,^1A_1,CC3,aug-cc-pVTZ
|
||||||
O 0.00000000 0.00000000 -0.06990256
|
O 0.00000000 0.00000000 -0.06990256
|
||||||
H 0.00000000 0.75753241 0.51843495
|
H 0.00000000 0.75753241 0.51843495
|
||||||
H 0.00000000 -0.75753241 0.51843495
|
H 0.00000000 -0.75753241 0.51843495
|
@ -1,5 +1,5 @@
|
|||||||
8
|
8
|
||||||
^1A^\prime,CC3,aug-cc-pVTZ
|
Acrolein,^1A^\prime,CC3,aug-cc-pVTZ
|
||||||
C -0.59080028 -0.36168618 0.00000000
|
C -0.59080028 -0.36168618 0.00000000
|
||||||
C 0.63844091 0.44299839 0.00000000
|
C 0.63844091 0.44299839 0.00000000
|
||||||
C 1.83535092 -0.15278741 0.00000000
|
C 1.83535092 -0.15278741 0.00000000
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
12
|
12
|
||||||
^1A_{1g},CC3,aug-cc-pVTZ
|
Benzene,^1A_{1g},CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 1.39250319 0.00000000
|
C 0.00000000 1.39250319 0.00000000
|
||||||
C -1.20594314 0.69625160 0.00000000
|
C -1.20594314 0.69625160 0.00000000
|
||||||
C -1.20594314 -0.69625160 0.00000000
|
C -1.20594314 -0.69625160 0.00000000
|
||||||
|
@ -1,3 +1,3 @@
|
|||||||
1
|
1
|
||||||
^1S
|
Beryllium,^1S
|
||||||
Be 0.00000000 0.00000000 0.00000000
|
Be 0.00000000 0.00000000 0.00000000
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
10
|
10
|
||||||
^1A_g,CC3,aug-cc-pVTZ
|
Butadiene,^1A_g,CC3,aug-cc-pVTZ
|
||||||
C 0.60673471 0.00000000 0.39936380
|
C 0.60673471 0.00000000 0.39936380
|
||||||
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
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
2
|
2
|
||||||
^1\Sigma_g^+,CC3,aug-cc-pVTZ
|
Carbon dimer,^1\Sigma_g^+,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 0.62402126
|
C 0.00000000 0.00000000 0.62402126
|
||||||
C 0.00000000 0.00000000 -0.62402126
|
C 0.00000000 0.00000000 -0.62402126
|
@ -1,5 +1,5 @@
|
|||||||
3
|
3
|
||||||
^1\Sigma_g^+,CC3,aug-cc-pVTZ
|
Carbon trimer,^1\Sigma_g^+,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 0.00000000
|
C 0.00000000 0.00000000 0.00000000
|
||||||
C 0.00000000 0.00000000 1.29831307
|
C 0.00000000 0.00000000 1.29831307
|
||||||
C 0.00000000 0.00000000 -1.29831307
|
C 0.00000000 0.00000000 -1.29831307
|
@ -1,5 +1,5 @@
|
|||||||
6
|
6
|
||||||
^1A_g,CC3,aug-cc-pVTZ
|
Ethylene,^1A_g,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.66690396 0.00000000
|
C 0.00000000 0.66690396 0.00000000
|
||||||
C 0.00000000 -0.66690396 0.00000000
|
C 0.00000000 -0.66690396 0.00000000
|
||||||
H 0.00000000 1.22952195 0.92229064
|
H 0.00000000 1.22952195 0.92229064
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
4
|
4
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
Formaldehyde,^1A_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 -0.60298508
|
C 0.00000000 0.00000000 -0.60298508
|
||||||
O 0.00000000 0.00000000 0.60539399
|
O 0.00000000 0.00000000 0.60539399
|
||||||
H 0.00000000 0.93467313 -1.18217476
|
H 0.00000000 0.93467313 -1.18217476
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
6
|
6
|
||||||
^1A_g,CC3,aug-cc-pVTZ
|
Glyoxal,^1A_g,CC3,aug-cc-pVTZ
|
||||||
C 0.64221096 0.40132913 0.00000000
|
C 0.64221096 0.40132913 0.00000000
|
||||||
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
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
14
|
14
|
||||||
^1A_g,CCSD(T),aug-cc-pVTZ
|
Hexatriene,^1A_g,CCSD(T),aug-cc-pVTZ
|
||||||
C -0.0001310 0.6729979 0.0000000
|
C -0.0001310 0.6729979 0.0000000
|
||||||
C 0.0001310 -0.6729979 0.0000000
|
C 0.0001310 -0.6729979 0.0000000
|
||||||
C 1.2017199 1.4805689 0.0000000
|
C 1.2017199 1.4805689 0.0000000
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
6
|
6
|
||||||
^1A^\prime,CC3,aug-cc-pVTZ
|
Nitrosomethane,^1A^\prime,CC3,aug-cc-pVTZ
|
||||||
C -0.94419297 0.00000000 -0.56740524
|
C -0.94419297 0.00000000 -0.56740524
|
||||||
N -0.00286683 0.00000000 0.57183096
|
N -0.00286683 0.00000000 0.57183096
|
||||||
O 1.15791903 0.00000000 0.22993880
|
O 1.15791903 0.00000000 0.22993880
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
3
|
3
|
||||||
^1A^\prime,CC3,aug-cc-pVTZ
|
Nitroxyl,^1A^\prime,CC3,aug-cc-pVTZ
|
||||||
O 0.11165478 0.00000000 1.14017824
|
O 0.11165478 0.00000000 1.14017824
|
||||||
N -0.23694895 0.00000000 -0.01899356
|
N -0.23694895 0.00000000 -0.01899356
|
||||||
H 0.62529418 0.00000000 -0.62118467
|
H 0.62529418 0.00000000 -0.62118467
|
@ -1,5 +1,5 @@
|
|||||||
10
|
10
|
||||||
^1A_g,,CC3,aug-cc-pVTZ
|
Pyrazine,^1A_g,,CC3,aug-cc-pVTZ
|
||||||
N -1.41089287 0.00000000 0.00000000
|
N -1.41089287 0.00000000 0.00000000
|
||||||
N 1.41089287 0.00000000 0.00000000
|
N 1.41089287 0.00000000 0.00000000
|
||||||
C -0.69592552 1.12814594 0.00000000
|
C -0.69592552 1.12814594 0.00000000
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
8
|
8
|
||||||
^1A_g,CC3,aug-cc-pVTZ
|
Tetrazine,^1A_g,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 0.66705080
|
C 0.00000000 0.00000000 0.66705080
|
||||||
C 0.00000000 0.00000000 -0.66705080
|
C 0.00000000 0.00000000 -0.66705080
|
||||||
N 0.00000000 0.63194945 0.34996078
|
N 0.00000000 0.63194945 0.34996078
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
10
|
10
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
Acetone,^1A_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 0.09952607
|
C 0.00000000 0.00000000 0.09952607
|
||||||
C 0.00000000 1.28064878 -0.69726875
|
C 0.00000000 1.28064878 -0.69726875
|
||||||
C 0.00000000 -1.28064878 -0.69726875
|
C 0.00000000 -1.28064878 -0.69726875
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
8
|
8
|
||||||
^1A^\prime,CC3,aug-cc-pVTZ
|
Acrolein,^1A^\prime,CC3,aug-cc-pVTZ
|
||||||
C -0.59080028 -0.36168618 0.00000000
|
C -0.59080028 -0.36168618 0.00000000
|
||||||
C 0.63844091 0.44299839 0.00000000
|
C 0.63844091 0.44299839 0.00000000
|
||||||
C 1.83535092 -0.15278741 0.00000000
|
C 1.83535092 -0.15278741 0.00000000
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
12
|
12
|
||||||
^1A_{1g},CC3,aug-cc-pVTZ
|
Benzene,^1A_{1g},CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 1.39250319 0.00000000
|
C 0.00000000 1.39250319 0.00000000
|
||||||
C -1.20594314 0.69625160 0.00000000
|
C -1.20594314 0.69625160 0.00000000
|
||||||
C -1.20594314 -0.69625160 0.00000000
|
C -1.20594314 -0.69625160 0.00000000
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
10
|
10
|
||||||
^1A_g,CC3,aug-cc-pVTZ
|
Butadiene,^1A_g,CC3,aug-cc-pVTZ
|
||||||
C 0.60673471 0.00000000 0.39936380
|
C 0.60673471 0.00000000 0.39936380
|
||||||
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
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
5
|
5
|
||||||
^1\Sigma^+,CC3,aug-cc-pVTZ
|
Cyanoacetylene,^1\Sigma^+,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 -1.90038216
|
C 0.00000000 0.00000000 -1.90038216
|
||||||
C 0.00000000 0.00000000 -0.69160236
|
C 0.00000000 0.00000000 -0.69160236
|
||||||
C 0.00000000 0.00000000 0.68200486
|
C 0.00000000 0.00000000 0.68200486
|
||||||
@ -7,7 +7,7 @@ N 0.00000000 0.00000000 1.84519972
|
|||||||
H 0.00000000 0.00000000 -2.96138090
|
H 0.00000000 0.00000000 -2.96138090
|
||||||
|
|
||||||
5
|
5
|
||||||
^1A^\prime,aug-cc-pVTZ
|
Cyanoacetylene,^1A^\prime,aug-cc-pVTZ
|
||||||
C 1.05523849 0.00000000 1.49112124
|
C 1.05523849 0.00000000 1.49112124
|
||||||
C -0.03865253 0.00000000 0.70447126
|
C -0.03865253 0.00000000 0.70447126
|
||||||
C -0.33671613 0.00000000 -0.60620783
|
C -0.33671613 0.00000000 -0.60620783
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
5
|
5
|
||||||
^1A^\prime,CC3,aug-cc-pVTZ
|
Cyanoformaldehyde,^1A^\prime,CC3,aug-cc-pVTZ
|
||||||
C -0.48452250 0.00000000 -0.64836291
|
C -0.48452250 0.00000000 -0.64836291
|
||||||
C -0.00577977 0.00000000 0.73832485
|
C -0.00577977 0.00000000 0.73832485
|
||||||
N 0.33957439 0.00000000 1.84587767
|
N 0.33957439 0.00000000 1.84587767
|
||||||
|
@ -1,12 +1,12 @@
|
|||||||
4
|
4
|
||||||
^1\Sigma_g^+,CC3,aug-cc-pVTZ
|
Cyanogen,^1\Sigma_g^+,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 0.69005726
|
C 0.00000000 0.00000000 0.69005726
|
||||||
C 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
|
||||||
N 0.00000000 0.00000000 -1.85097785
|
N 0.00000000 0.00000000 -1.85097785
|
||||||
|
|
||||||
4
|
4
|
||||||
^1\Sigma_g^+,CC3,aug-cc-pVTZ
|
Cyanogen,^1\Sigma_g^+,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 0.64974555
|
C 0.00000000 0.00000000 0.64974555
|
||||||
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
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
11
|
11
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
Cyclopentadiene,^1A_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 -1.23358114
|
C 0.00000000 0.00000000 -1.23358114
|
||||||
C 0.00000000 1.17587987 -0.30094937
|
C 0.00000000 1.17587987 -0.30094937
|
||||||
C 0.00000000 -1.17587987 -0.30094937
|
C 0.00000000 -1.17587987 -0.30094937
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
6
|
6
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
Cyclopropenethione,^1A_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.66798433 -1.51647332
|
C 0.00000000 0.66798433 -1.51647332
|
||||||
C 0.00000000 -0.66798433 -1.51647332
|
C 0.00000000 -0.66798433 -1.51647332
|
||||||
C 0.00000000 0.00000000 -0.26053106
|
C 0.00000000 0.00000000 -0.26053106
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
6
|
6
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
Cyclopropenone,^1A_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.67465769 -0.98919371
|
C 0.00000000 0.67465769 -0.98919371
|
||||||
C 0.00000000 -0.67465769 -0.98919371
|
C 0.00000000 -0.67465769 -0.98919371
|
||||||
C 0.00000000 0.00000000 0.27419081
|
C 0.00000000 0.00000000 0.27419081
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
6
|
6
|
||||||
^1\Sigma_g,CC3,aug-cc-pVTZ
|
Diacetylene,^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 -0.68500773
|
C 0.00000000 0.00000000 -0.68500773
|
||||||
C 0.00000000 0.00000000 1.89682740
|
C 0.00000000 0.00000000 1.89682740
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
9
|
9
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
Furan,^1A_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 1.09204092 -0.31777753
|
C 0.00000000 1.09204092 -0.31777753
|
||||||
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
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
6
|
6
|
||||||
^1A_g,CC3,aug-cc-pVTZ
|
Glyoxal,^1A_g,CC3,aug-cc-pVTZ
|
||||||
C 0.64221096 0.40132913 0.00000000
|
C 0.64221096 0.40132913 0.00000000
|
||||||
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
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
9
|
9
|
||||||
^1A^\prime,CC3,aug-cc-pVTZ
|
Imidazole,^1A^\prime,CC3,aug-cc-pVTZ
|
||||||
C 0.22047002 1.09013818 0.00000000
|
C 0.22047002 1.09013818 0.00000000
|
||||||
C -0.80762172 -0.85908302 0.00000000
|
C -0.80762172 -0.85908302 0.00000000
|
||||||
C 0.55119348 -1.02135132 0.00000000
|
C 0.55119348 -1.02135132 0.00000000
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
12
|
12
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
Isobutene,^1A_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 1.43296298
|
C 0.00000000 0.00000000 1.43296298
|
||||||
C 0.00000000 0.00000000 0.09753414
|
C 0.00000000 0.00000000 0.09753414
|
||||||
C 0.00000000 1.26946740 -0.70106844
|
C 0.00000000 1.26946740 -0.70106844
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
8
|
8
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
Methylenecyclopropene,^1A_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 0.28317798
|
C 0.00000000 0.00000000 0.28317798
|
||||||
C 0.00000000 0.00000000 1.61261370
|
C 0.00000000 0.00000000 1.61261370
|
||||||
C 0.00000000 0.66169883 -0.99787773
|
C 0.00000000 0.66169883 -0.99787773
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
6
|
6
|
||||||
^1A^\prime,CC3,aug-cc-pVTZ
|
Propynal,^1A^\prime,CC3,aug-cc-pVTZ
|
||||||
C -0.41302871 0.00000000 -0.73502918
|
C -0.41302871 0.00000000 -0.73502918
|
||||||
C -0.09458282 0.00000000 0.67642536
|
C -0.09458282 0.00000000 0.67642536
|
||||||
C 0.12575216 0.00000000 1.86611591
|
C 0.12575216 0.00000000 1.86611591
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
10
|
10
|
||||||
^1A_g,CC3,aug-cc-pVTZ
|
Pyrazine,^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
|
||||||
C 0.00000000 1.12814594 -0.69592552
|
C 0.00000000 1.12814594 -0.69592552
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
10
|
10
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
Pyridazine,^1A_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.68872866 -1.22532499
|
C 0.00000000 0.68872866 -1.22532499
|
||||||
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
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
11
|
11
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
Pyridine,^1A_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 -1.40999871
|
C 0.00000000 0.00000000 -1.40999871
|
||||||
C 0.00000000 1.19326807 -0.69888375
|
C 0.00000000 1.19326807 -0.69888375
|
||||||
C 0.00000000 -1.19326807 -0.69888375
|
C 0.00000000 -1.19326807 -0.69888375
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
10
|
10
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
Pyrimidine,^1A_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 1.27806007
|
C 0.00000000 0.00000000 1.27806007
|
||||||
C 0.00000000 0.00000000 -1.37803506
|
C 0.00000000 0.00000000 -1.37803506
|
||||||
C 0.00000000 1.18150751 -0.65019687
|
C 0.00000000 1.18150751 -0.65019687
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
10
|
10
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
Pyrrole,^1A_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 1.12145687 0.33167012
|
C 0.00000000 1.12145687 0.33167012
|
||||||
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
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
8
|
8
|
||||||
^1A_g,CC3,aug-cc-pVTZ
|
Tetrazine,^1A_g,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 1.26054332
|
C 0.00000000 0.00000000 1.26054332
|
||||||
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
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
10
|
10
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
Tetrazine,^1A_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 0.36235955
|
C 0.00000000 0.00000000 0.36235955
|
||||||
C 0.00000000 1.26230829 1.16781524
|
C 0.00000000 1.26230829 1.16781524
|
||||||
C 0.00000000 -1.26230829 1.16781524
|
C 0.00000000 -1.26230829 1.16781524
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
9
|
9
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
Thiophene,^1A_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 1.23479556 -0.05216852
|
C 0.00000000 1.23479556 -0.05216852
|
||||||
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
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
6
|
6
|
||||||
A^\prime,CC3,aug-cc-pVTZ
|
Thiopropynal,A^\prime,CC3,aug-cc-pVTZ
|
||||||
C -0.00202635 0.00000000 -0.66279397
|
C -0.00202635 0.00000000 -0.66279397
|
||||||
C -1.20563726 0.00000000 0.08018483
|
C -1.20563726 0.00000000 0.08018483
|
||||||
C -2.25593316 0.00000000 0.68554269
|
C -2.25593316 0.00000000 0.68554269
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
9
|
9
|
||||||
^1A_1^\prime,CC3,aug-cc-pVTZ
|
Triazine,^1A_1^\prime,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 -1.11875858 -0.64591557
|
C 0.00000000 -1.11875858 -0.64591557
|
||||||
C 0.00000000 0.00000000 1.29183114
|
C 0.00000000 0.00000000 1.29183114
|
||||||
C 0.00000000 1.11875858 -0.64591557
|
C 0.00000000 1.11875858 -0.64591557
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
8
|
8
|
||||||
^2A_2,CC3,aug-cc-pVTZ
|
allyl,^2A_2,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 0.43948555
|
C 0.00000000 0.00000000 0.43948555
|
||||||
C 0.00000000 1.22230000 -0.20491245
|
C 0.00000000 1.22230000 -0.20491245
|
||||||
C 0.00000000 -1.22230000 -0.20491245
|
C 0.00000000 -1.22230000 -0.20491245
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
2
|
2
|
||||||
^2\Sigma^+,CC3,aug-cc-pVTZ
|
\ce{BeF},^2\Sigma^+,CC3,aug-cc-pVTZ
|
||||||
Be 0.00000000 0.00000000 -0.94160200
|
Be 0.00000000 0.00000000 -0.94160200
|
||||||
F 0.00000000 0.00000000 0.41849000
|
F 0.00000000 0.00000000 0.41849000
|
@ -1,4 +1,4 @@
|
|||||||
2
|
2
|
||||||
^2\Sigma^+,CC3,aug-cc-pVTZ
|
\ce{BeH},^2\Sigma^+,CC3,aug-cc-pVTZ
|
||||||
Be 0.00000000 0.00000000 0.13284452
|
Be 0.00000000 0.00000000 0.13284452
|
||||||
H 0.00000000 0.00000000 -1.18792348
|
H 0.00000000 0.00000000 -1.18792348
|
@ -1,5 +1,5 @@
|
|||||||
3
|
3
|
||||||
^2A_1,CC3,aug-cc-pVTZ
|
\ce{BH2},^2A_1,CC3,aug-cc-pVTZ
|
||||||
B 0.00000000 0.00000000 0.07929680
|
B 0.00000000 0.00000000 0.07929680
|
||||||
H 0.00000000 1.06427600 -0.43311221
|
H 0.00000000 1.06427600 -0.43311221
|
||||||
H 0.00000000 -1.06427600 -0.43311221
|
H 0.00000000 -1.06427600 -0.43311221
|
@ -1,5 +1,5 @@
|
|||||||
4
|
4
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
Carbonylfluoride,^1A_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 -0.16220675
|
C 0.00000000 0.00000000 -0.16220675
|
||||||
O 0.00000000 0.00000000 -1.33601124
|
O 0.00000000 0.00000000 -1.33601124
|
||||||
F 0.00000000 1.05970360 0.61386164
|
F 0.00000000 1.05970360 0.61386164
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
3
|
3
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
\ce{CCl2},^1A_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 -0.85155553
|
C 0.00000000 0.00000000 -0.85155553
|
||||||
Cl 0.00000000 1.40422788 0.14606856
|
Cl 0.00000000 1.40422788 0.14606856
|
||||||
Cl 0.00000000 -1.40422788 0.14606856
|
Cl 0.00000000 -1.40422788 0.14606856
|
@ -1,5 +1,5 @@
|
|||||||
3
|
3
|
||||||
^1A^\prime,CC3,aug-cc-pVTZ
|
\ce{CClF},^1A^\prime,CC3,aug-cc-pVTZ
|
||||||
C 0.15756826 0.00000000 0.78301862
|
C 0.15756826 0.00000000 0.78301862
|
||||||
F 1.14821011 0.00000000 -0.05593339
|
F 1.14821011 0.00000000 -0.05593339
|
||||||
Cl -1.30577836 0.00000000 -0.17368824
|
Cl -1.30577836 0.00000000 -0.17368824
|
@ -1,5 +1,5 @@
|
|||||||
3
|
3
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
\ce{CF2},^1A_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 -0.60416558
|
C 0.00000000 0.00000000 -0.60416558
|
||||||
F 0.00000000 1.03089339 0.19110948
|
F 0.00000000 1.03089339 0.19110948
|
||||||
F 0.00000000 -1.03089339 0.19110948
|
F 0.00000000 -1.03089339 0.19110948
|
@ -1,4 +1,4 @@
|
|||||||
2
|
2
|
||||||
^2\Pi,CC3,aug-cc-pVTZ
|
\ce{CH},^2\Pi,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 -0.08596945
|
C 0.00000000 0.00000000 -0.08596945
|
||||||
H 0.00000000 0.00000000 1.02362355
|
H 0.00000000 0.00000000 1.02362355
|
@ -1,5 +1,5 @@
|
|||||||
4
|
4
|
||||||
^2A_2^{\prime\prime},CC3,aug-cc-pVTZ
|
\ce{CH3},^2A_2^{\prime\prime},CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 0.00000000
|
C 0.00000000 0.00000000 0.00000000
|
||||||
H 0.00000000 0.00000000 1.07623800
|
H 0.00000000 0.00000000 1.07623800
|
||||||
H 0.00000000 0.93205000 -0.53811900
|
H 0.00000000 0.93205000 -0.53811900
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
2
|
2
|
||||||
^2\Sigma^+,CC3,aug-cc-pVTZ
|
\ce{CN},^2\Sigma^+,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 -0.62947686
|
C 0.00000000 0.00000000 -0.62947686
|
||||||
N 0.00000000 0.00000000 0.53943315
|
N 0.00000000 0.00000000 0.53943315
|
@ -1,5 +1,5 @@
|
|||||||
3
|
3
|
||||||
^2\Sigma^+,CC3,aug-cc-pVTZ
|
\ce{CNO},^2\Sigma^+,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 -1.32654521
|
C 0.00000000 0.00000000 -1.32654521
|
||||||
N 0.00000000 0.00000000 -0.11854721
|
N 0.00000000 0.00000000 -0.11854721
|
||||||
O 0.00000000 0.00000000 1.09900979
|
O 0.00000000 0.00000000 1.09900979
|
@ -1,4 +1,4 @@
|
|||||||
2
|
2
|
||||||
^2\Sigma^+,CC3,aug-cc-pVTZ
|
\ce{CO+},^2\Sigma^+,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 -0.63672810
|
C 0.00000000 0.00000000 -0.63672810
|
||||||
O 0.00000000 0.00000000 0.47769790
|
O 0.00000000 0.00000000 0.47769790
|
@ -1,5 +1,5 @@
|
|||||||
3
|
3
|
||||||
,CC3,aug-cc-pVTZ
|
\ce{CON},,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 -1.29152344
|
C 0.00000000 0.00000000 -1.29152344
|
||||||
O 0.00000000 0.00000000 -0.10824635
|
O 0.00000000 0.00000000 -0.10824635
|
||||||
N 0.00000000 0.00000000 1.23042072
|
N 0.00000000 0.00000000 1.23042072
|
@ -1,5 +1,5 @@
|
|||||||
5
|
5
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
Difluorodiazirine,^1A_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 -0.08087430
|
C 0.00000000 0.00000000 -0.08087430
|
||||||
F 0.00000000 1.09051409 -0.83454859
|
F 0.00000000 1.09051409 -0.83454859
|
||||||
F 0.00000000 -1.09051409 -0.83454859
|
F 0.00000000 -1.09051409 -0.83454859
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
4
|
4
|
||||||
^2B_2,CC3,aug-cc-pVTZ
|
\ce{F2BO},^2B_2,CC3,aug-cc-pVTZ
|
||||||
O 0.00000000 0.00000000 1.40369556
|
O 0.00000000 0.00000000 1.40369556
|
||||||
B 0.00000000 0.00000000 0.04064956
|
B 0.00000000 0.00000000 0.04064956
|
||||||
F 0.00000000 1.14531900 -0.60266944
|
F 0.00000000 1.14531900 -0.60266944
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
4
|
4
|
||||||
^2B_2,CC3,aug-cc-pVTZ
|
\ce{F2BS},^2B_2,CC3,aug-cc-pVTZ
|
||||||
S 0.00000000 0.00000000 1.40211314
|
S 0.00000000 0.00000000 1.40211314
|
||||||
B 0.00000000 0.00000000 -0.39374086
|
B 0.00000000 0.00000000 -0.39374086
|
||||||
F 0.00000000 1.13333500 -1.06571186
|
F 0.00000000 1.13333500 -1.06571186
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
4
|
4
|
||||||
A^\prime,CC3,aug-cc-pVTZ
|
formylfluoride,A^\prime,CC3,aug-cc-pVTZ
|
||||||
C 0.00283691 0.00000000 0.39858135
|
C 0.00283691 0.00000000 0.39858135
|
||||||
O 1.15027151 0.00000000 0.11794170
|
O 1.15027151 0.00000000 0.11794170
|
||||||
H -0.44369578 0.00000000 1.38983618
|
H -0.44369578 0.00000000 1.38983618
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
4
|
4
|
||||||
^2B_2,CC3,aug-cc-pVTZ
|
\ce{H2BO},^2B_2,CC3,aug-cc-pVTZ
|
||||||
O 0.00000000 0.00000000 0.62104383
|
O 0.00000000 0.00000000 0.62104383
|
||||||
B 0.00000000 0.00000000 -0.67276117
|
B 0.00000000 0.00000000 -0.67276117
|
||||||
H 0.00000000 1.04973300 -1.25364516
|
H 0.00000000 1.04973300 -1.25364516
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
4
|
4
|
||||||
^2A^\prime,CC3,aug-cc-pVTZ
|
\ce{H2PO},^2A^\prime,CC3,aug-cc-pVTZ
|
||||||
P 0.00000000 0.46444181 -0.05297517
|
P 0.00000000 0.46444181 -0.05297517
|
||||||
O 0.00000000 -1.03672337 0.03017006
|
O 0.00000000 -1.03672337 0.03017006
|
||||||
H 1.10122600 1.08986752 0.57463978
|
H 1.10122600 1.08986752 0.57463978
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
4
|
4
|
||||||
^2A^\prime,CC3,aug-cc-pVTZ
|
\ce{H2PS},^2A^\prime,CC3,aug-cc-pVTZ
|
||||||
P 0.00000000 0.96307350 -0.05698841
|
P 0.00000000 0.96307350 -0.05698841
|
||||||
S 0.00000000 -1.02505786 0.01104311
|
S 0.00000000 -1.02505786 0.01104311
|
||||||
H 1.07826500 1.46018038 0.70055526
|
H 1.07826500 1.46018038 0.70055526
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
3
|
3
|
||||||
^1A^\prime,CC3,aug-cc-pVTZ
|
\ce{HCCl},^1A^\prime,CC3,aug-cc-pVTZ
|
||||||
H -0.99521495 0.00000000 -0.07579894
|
H -0.99521495 0.00000000 -0.07579894
|
||||||
Cl 1.20948440 0.00000000 -0.22892822
|
Cl 1.20948440 0.00000000 -0.22892822
|
||||||
C -0.21426945 0.00000000 0.69937099
|
C -0.21426945 0.00000000 0.69937099
|
@ -1,5 +1,5 @@
|
|||||||
3
|
3
|
||||||
^1A^\prime,CC3,aug-cc-pVTZ
|
\ce{HCF},^1A^\prime,CC3,aug-cc-pVTZ
|
||||||
C -0.07176217 0.00000000 0.63710012
|
C -0.07176217 0.00000000 0.63710012
|
||||||
F 0.98159185 0.00000000 -0.14610981
|
F 0.98159185 0.00000000 -0.14610981
|
||||||
H -0.90982968 0.00000000 -0.09634648
|
H -0.90982968 0.00000000 -0.09634648
|
@ -1,5 +1,5 @@
|
|||||||
3
|
3
|
||||||
^2A^\prime,CC3,aug-cc-pVTZ
|
\ce{HCO},^2A^\prime,CC3,aug-cc-pVTZ
|
||||||
H 0.00000000 -1.34960560 0.73977971
|
H 0.00000000 -1.34960560 0.73977971
|
||||||
C 0.00000000 -0.62073003 -0.10078798
|
C 0.00000000 -0.62073003 -0.10078798
|
||||||
O 0.00000000 0.55073296 0.02900217
|
O 0.00000000 0.55073296 0.02900217
|
@ -1,5 +1,5 @@
|
|||||||
3
|
3
|
||||||
^1\Sigma^+,CC3,aug-cc-pVTZ
|
\ce{HCP},^1\Sigma^+,CC3,aug-cc-pVTZ
|
||||||
H 0.00000000 0.00000000 -2.13306279
|
H 0.00000000 0.00000000 -2.13306279
|
||||||
C 0.00000000 0.00000000 -1.06730620
|
C 0.00000000 0.00000000 -1.06730620
|
||||||
P 0.00000000 0.00000000 0.48367655
|
P 0.00000000 0.00000000 0.48367655
|
@ -1,5 +1,5 @@
|
|||||||
3
|
3
|
||||||
^2A^\prime,CC3,aug-cc-pVTZ
|
\ce{HOC},^2A^\prime,CC3,aug-cc-pVTZ
|
||||||
H 0.00000000 0.96311826 0.79827222
|
H 0.00000000 0.96311826 0.79827222
|
||||||
O 0.00000000 0.51048596 -0.06819948
|
O 0.00000000 0.51048596 -0.06819948
|
||||||
C 0.00000000 -0.76131950 0.02386051
|
C 0.00000000 -0.76131950 0.02386051
|
@ -1,5 +1,5 @@
|
|||||||
3
|
3
|
||||||
^1A^\prime,CC3,aug-cc-pVTZ
|
\ce{HPO},^1A^\prime,CC3,aug-cc-pVTZ
|
||||||
H 0.16758321 0.00000000 0.07446965
|
H 0.16758321 0.00000000 0.07446965
|
||||||
P -0.42637671 0.00000000 1.40304419
|
P -0.42637671 0.00000000 1.40304419
|
||||||
O 0.75879350 0.00000000 2.32248616
|
O 0.75879350 0.00000000 2.32248616
|
@ -1,5 +1,5 @@
|
|||||||
3
|
3
|
||||||
^1A^\prime,CC3,aug-cc-pVTZ
|
\ce{HPS},^1A^\prime,CC3,aug-cc-pVTZ
|
||||||
H -1.35616985 0.00000000 1.25042461
|
H -1.35616985 0.00000000 1.25042461
|
||||||
P 0.04823017 0.00000000 0.96611112
|
P 0.04823017 0.00000000 0.96611112
|
||||||
S 0.04205367 0.00000000 -0.98309574
|
S 0.04205367 0.00000000 -0.98309574
|
@ -1,5 +1,5 @@
|
|||||||
3
|
3
|
||||||
^1A^\prime,CC3,aug-cc-pVTZ
|
\ce{HSiF},^1A^\prime,CC3,aug-cc-pVTZ
|
||||||
Si -0.03406915 0.00000000 0.88506555
|
Si -0.03406915 0.00000000 0.88506555
|
||||||
F 1.19059667 0.00000000 -0.17953987
|
F 1.19059667 0.00000000 -0.17953987
|
||||||
H -1.15652752 0.00000000 -0.15212868
|
H -1.15652752 0.00000000 -0.15212868
|
@ -1,5 +1,5 @@
|
|||||||
3
|
3
|
||||||
^2\Pi,CC3,aug-cc-pVTZ
|
\ce{NCO},^2\Pi,CC3,aug-cc-pVTZ
|
||||||
N 0.00000000 0.00000000 -1.26655156
|
N 0.00000000 0.00000000 -1.26655156
|
||||||
C 0.00000000 0.00000000 -0.03830257
|
C 0.00000000 0.00000000 -0.03830257
|
||||||
O 0.00000000 0.00000000 1.13756443
|
O 0.00000000 0.00000000 1.13756443
|
@ -1,5 +1,5 @@
|
|||||||
3
|
3
|
||||||
^2B_1,CC3,aug-cc-pVTZ
|
\ce{NH2},^2B_1,CC3,aug-cc-pVTZ
|
||||||
N 0.00000000 0.00000000 0.04231680
|
N 0.00000000 0.00000000 0.04231680
|
||||||
H 0.00000000 0.42445251 -0.29398220
|
H 0.00000000 0.42445251 -0.29398220
|
||||||
H 0.00000000 -0.42445251 -0.29398220
|
H 0.00000000 -0.42445251 -0.29398220
|
@ -1,5 +1,5 @@
|
|||||||
6
|
6
|
||||||
^2B_1,CC3,aug-cc-pVTZ
|
Nitromethyl,^2B_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 -1.36748442
|
C 0.00000000 0.00000000 -1.36748442
|
||||||
N 0.00000000 0.00000000 0.04599858
|
N 0.00000000 0.00000000 0.04599858
|
||||||
O 0.00000000 -1.09389200 0.60907358
|
O 0.00000000 -1.09389200 0.60907358
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
2
|
2
|
||||||
^2\Pi,CC3,aug-cc-pVTZ
|
\ce{NO},^2\Pi,CC3,aug-cc-pVTZ
|
||||||
N 0.00000000 0.00000000 -0.61265537
|
N 0.00000000 0.00000000 -0.61265537
|
||||||
O 0.00000000 0.00000000 0.53636163
|
O 0.00000000 0.00000000 0.53636163
|
@ -1,4 +1,4 @@
|
|||||||
2
|
2
|
||||||
^2\Pi,CC3,aug-cc-pVTZ
|
\ce{OH},^2\Pi,CC3,aug-cc-pVTZ
|
||||||
O 0.00000000 0.00000000 -0.05749385
|
O 0.00000000 0.00000000 -0.05749385
|
||||||
H 0.00000000 0.00000000 0.91246915
|
H 0.00000000 0.00000000 0.91246915
|
@ -1,5 +1,5 @@
|
|||||||
3
|
3
|
||||||
^2B_1,CC3,aug-cc-pVTZ
|
\ce{PH2},^2B_1,CC3,aug-cc-pVTZ
|
||||||
P 0.00000000 0.00000000 0.06047247
|
P 0.00000000 0.00000000 0.06047247
|
||||||
H 0.00000000 1.01549100 -0.92925852
|
H 0.00000000 1.01549100 -0.92925852
|
||||||
H 0.00000000 -1.01549100 -0.92925852
|
H 0.00000000 -1.01549100 -0.92925852
|
@ -1,5 +1,5 @@
|
|||||||
3
|
3
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
\ce{SiCl2},^1A_1,CC3,aug-cc-pVTZ
|
||||||
Si 0.00000000 0.00000000 -0.94473119
|
Si 0.00000000 0.00000000 -0.94473119
|
||||||
Cl 0.00000000 1.61089231 0.37899364
|
Cl 0.00000000 1.61089231 0.37899364
|
||||||
Cl 0.00000000 -1.61089231 0.37899364
|
Cl 0.00000000 -1.61089231 0.37899364
|
@ -1,5 +1,5 @@
|
|||||||
4
|
4
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
Silylidene,^1A_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 -1.10883755
|
C 0.00000000 0.00000000 -1.10883755
|
||||||
Si 0.00000000 0.00000000 0.60851638
|
Si 0.00000000 0.00000000 0.60851638
|
||||||
H 0.00000000 0.90452009 -1.70868401
|
H 0.00000000 0.90452009 -1.70868401
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
5
|
5
|
||||||
^2A^{\prime\prime},CC3,aug-cc-pVTZ
|
Vinyl,^2A^{\prime\prime},CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.61791845 -0.02277127
|
C 0.00000000 0.61791845 -0.02277127
|
||||||
C 0.00000000 -0.68764125 0.08366330
|
C 0.00000000 -0.68764125 0.08366330
|
||||||
H 0.00000000 1.26171515 0.84563482
|
H 0.00000000 1.26171515 0.84563482
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
14
|
14
|
||||||
^1A_g,CC3/cc-pVTZ
|
Aza-naphthalene,^1A_g,CC3/cc-pVTZ
|
||||||
C 0.00000000 0.70770032 0.00000000
|
C 0.00000000 0.70770032 0.00000000
|
||||||
C 0.00000000 -0.70770032 0.00000000
|
C 0.00000000 -0.70770032 0.00000000
|
||||||
C 2.25666080 0.70974464 0.00000000
|
C 2.25666080 0.70974464 0.00000000
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
12
|
12
|
||||||
^1A_g,CC3,aug-cc-pVTZ
|
Benzoquinone,^1A_g,CC3,aug-cc-pVTZ
|
||||||
C 1.43654376 0.00000000 0.00000000
|
C 1.43654376 0.00000000 0.00000000
|
||||||
C -1.43654376 0.00000000 0.00000000
|
C -1.43654376 0.00000000 0.00000000
|
||||||
C 0.67018012 1.26325165 0.00000000
|
C 0.67018012 1.26325165 0.00000000
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
10
|
10
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
Cyclopentadienethione,^1A_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 0.28955986
|
C 0.00000000 0.00000000 0.28955986
|
||||||
C 0.00000000 1.18215089 -0.59082034
|
C 0.00000000 1.18215089 -0.59082034
|
||||||
C 0.00000000 -1.18215089 -0.59082034
|
C 0.00000000 -1.18215089 -0.59082034
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
10
|
10
|
||||||
^1A_1,CC3,aug-cc-pVTZ
|
Cyclopentadienone,^1A_1,CC3,aug-cc-pVTZ
|
||||||
C 0.00000000 0.00000000 0.76853878
|
C 0.00000000 0.00000000 0.76853878
|
||||||
C 0.00000000 1.19974276 -0.13448057
|
C 0.00000000 1.19974276 -0.13448057
|
||||||
C 0.00000000 -1.19974276 -0.13448057
|
C 0.00000000 -1.19974276 -0.13448057
|
||||||
|
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user