From d77fb78cc9020fd735b366894facd8d659c71c12 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Sun, 27 Sep 2020 16:41:49 +0200 Subject: [PATCH] Add molecule parameter to each XYZ --- static/data/structures/QUEST1/acetaldehyde.xyz | 2 +- static/data/structures/QUEST1/acetylene.xyz | 6 +++--- static/data/structures/QUEST1/ammonia.xyz | 2 +- static/data/structures/QUEST1/carbon_monoxide.xyz | 2 +- static/data/structures/QUEST1/cyclopropene.xyz | 2 +- static/data/structures/QUEST1/diazomethane.xyz | 4 ++-- static/data/structures/QUEST1/dinitrogen.xyz | 2 +- static/data/structures/QUEST1/ethylene.xyz | 2 +- static/data/structures/QUEST1/formaldehyde.xyz | 4 ++-- static/data/structures/QUEST1/formamide.xyz | 2 +- static/data/structures/QUEST1/hydrogen_chloride.xyz | 2 +- static/data/structures/QUEST1/ketene.xyz | 4 ++-- static/data/structures/QUEST1/methanimine.xyz | 2 +- static/data/structures/QUEST1/nitrosomethane.xyz | 4 ++-- static/data/structures/QUEST1/streptocyanine-c1.xyz | 2 +- static/data/structures/QUEST1/thioformaldehyde.xyz | 4 ++-- static/data/structures/QUEST1/water.xyz | 2 +- static/data/structures/QUEST2/acrolein.xyz | 2 +- static/data/structures/QUEST2/benzene.xyz | 2 +- static/data/structures/QUEST2/beryllium.xyz | 2 +- static/data/structures/QUEST2/butadiene.xyz | 2 +- static/data/structures/QUEST2/carbon_dimer.xyz | 2 +- static/data/structures/QUEST2/carbon_trimer.xyz | 2 +- static/data/structures/QUEST2/ethylene.xyz | 2 +- static/data/structures/QUEST2/formaldehyde.xyz | 2 +- static/data/structures/QUEST2/glyoxal.xyz | 2 +- static/data/structures/QUEST2/hexatriene.xyz | 2 +- static/data/structures/QUEST2/nitrosomethane.xyz | 2 +- static/data/structures/QUEST2/nitroxyl.xyz | 2 +- static/data/structures/QUEST2/pyrazine.xyz | 2 +- static/data/structures/QUEST2/tetrazine.xyz | 2 +- static/data/structures/QUEST3/acetone.xyz | 2 +- static/data/structures/QUEST3/acrolein.xyz | 2 +- static/data/structures/QUEST3/benzene.xyz | 2 +- static/data/structures/QUEST3/butadiene.xyz | 2 +- static/data/structures/QUEST3/cyanoacetylene.xyz | 4 ++-- static/data/structures/QUEST3/cyanoformaldehyde.xyz | 2 +- static/data/structures/QUEST3/cyanogen.xyz | 4 ++-- static/data/structures/QUEST3/cyclopentadiene.xyz | 2 +- static/data/structures/QUEST3/cyclopropenethione.xyz | 2 +- static/data/structures/QUEST3/cyclopropenone.xyz | 2 +- static/data/structures/QUEST3/diacetylene.xyz | 2 +- static/data/structures/QUEST3/furan.xyz | 2 +- static/data/structures/QUEST3/glyoxal.xyz | 2 +- static/data/structures/QUEST3/imidazole.xyz | 2 +- static/data/structures/QUEST3/isobutene.xyz | 2 +- static/data/structures/QUEST3/methylenecyclopropene.xyz | 2 +- static/data/structures/QUEST3/propynal.xyz | 2 +- static/data/structures/QUEST3/pyrazine.xyz | 2 +- static/data/structures/QUEST3/pyridazine.xyz | 2 +- static/data/structures/QUEST3/pyridine.xyz | 2 +- static/data/structures/QUEST3/pyrimidine.xyz | 2 +- static/data/structures/QUEST3/pyrrole.xyz | 2 +- static/data/structures/QUEST3/tetrazine.xyz | 2 +- static/data/structures/QUEST3/thioacetone.xyz | 2 +- static/data/structures/QUEST3/thiophene.xyz | 2 +- static/data/structures/QUEST3/thiopropynal.xyz | 2 +- static/data/structures/QUEST3/triazine.xyz | 2 +- static/data/structures/QUEST4/allyl.xyz | 2 +- static/data/structures/QUEST4/bef.xyz | 2 +- static/data/structures/QUEST4/beh.xyz | 2 +- static/data/structures/QUEST4/bh2.xyz | 2 +- static/data/structures/QUEST4/carbonylfluoride.xyz | 2 +- static/data/structures/QUEST4/ccl2.xyz | 2 +- static/data/structures/QUEST4/cclf.xyz | 2 +- static/data/structures/QUEST4/cf2.xyz | 2 +- static/data/structures/QUEST4/ch.xyz | 2 +- static/data/structures/QUEST4/ch3.xyz | 2 +- static/data/structures/QUEST4/cn.xyz | 2 +- static/data/structures/QUEST4/cno.xyz | 2 +- static/data/structures/QUEST4/co+.xyz | 2 +- static/data/structures/QUEST4/con.xyz | 2 +- static/data/structures/QUEST4/difluorodiazirine.xyz | 2 +- static/data/structures/QUEST4/f2bo.xyz | 2 +- static/data/structures/QUEST4/f2bs.xyz | 2 +- static/data/structures/QUEST4/formylfluoride.xyz | 2 +- static/data/structures/QUEST4/h2bo.xyz | 2 +- static/data/structures/QUEST4/h2po.xyz | 2 +- static/data/structures/QUEST4/h2ps.xyz | 2 +- static/data/structures/QUEST4/hccl.xyz | 2 +- static/data/structures/QUEST4/hcf.xyz | 2 +- static/data/structures/QUEST4/hco.xyz | 2 +- static/data/structures/QUEST4/hcp.xyz | 2 +- static/data/structures/QUEST4/hoc.xyz | 2 +- static/data/structures/QUEST4/hpo.xyz | 2 +- static/data/structures/QUEST4/hps.xyz | 2 +- static/data/structures/QUEST4/hsif.xyz | 2 +- static/data/structures/QUEST4/nco.xyz | 2 +- static/data/structures/QUEST4/nh2.xyz | 2 +- static/data/structures/QUEST4/nitromethyl.xyz | 2 +- static/data/structures/QUEST4/no.xyz | 2 +- static/data/structures/QUEST4/oh.xyz | 2 +- static/data/structures/QUEST4/ph2.xyz | 2 +- static/data/structures/QUEST4/sicl2.xyz | 2 +- static/data/structures/QUEST4/silylidene.xyz | 2 +- static/data/structures/QUEST4/vinyl.xyz | 2 +- static/data/structures/QUEST5/aza-naphthalene.xyz | 2 +- static/data/structures/QUEST5/benzoquinone.xyz | 2 +- static/data/structures/QUEST5/cyclopentadienethione.xyz | 2 +- static/data/structures/QUEST5/cyclopentadienone.xyz | 2 +- static/data/structures/QUEST5/hexatriene.xyz | 2 +- static/data/structures/QUEST5/maleimide.xyz | 2 +- static/data/structures/QUEST5/naphthalene.xyz | 2 +- static/data/structures/QUEST5/nitroxyl.xyz | 2 +- static/data/structures/QUEST5/streptocyanine-c3.xyz | 2 +- static/data/structures/QUEST5/streptocyanine-c5.xyz | 2 +- static/data/structures/QUEST5/thioacrolein.xyz | 2 +- 107 files changed, 116 insertions(+), 116 deletions(-) diff --git a/static/data/structures/QUEST1/acetaldehyde.xyz b/static/data/structures/QUEST1/acetaldehyde.xyz index 49b82856..fdf962a4 100644 --- a/static/data/structures/QUEST1/acetaldehyde.xyz +++ b/static/data/structures/QUEST1/acetaldehyde.xyz @@ -1,5 +1,5 @@ 7 -^1A^\prime,CC3,aug-cc-pVTZ +Acetaldehyde,^1A^\prime,CC3,aug-cc-pVTZ C -0.00124094 0.00000000 0.46104598 C -0.93054640 0.00000000 -0.71424991 O 1.20624568 0.00000000 0.38083840 diff --git a/static/data/structures/QUEST1/acetylene.xyz b/static/data/structures/QUEST1/acetylene.xyz index b3585cd0..701bf317 100644 --- a/static/data/structures/QUEST1/acetylene.xyz +++ b/static/data/structures/QUEST1/acetylene.xyz @@ -1,19 +1,19 @@ 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 H 0.00000000 0.00000000 1.66166429 H 0.00000000 0.00000000 -1.66166429 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 H 1.28028433 0.00000000 0.90426692 H -1.28028433 0.00000000 -0.90426692 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 H 0.00000000 1.41439715 0.73888624 diff --git a/static/data/structures/QUEST1/ammonia.xyz b/static/data/structures/QUEST1/ammonia.xyz index 6a67ca3a..c4bae6c7 100644 --- a/static/data/structures/QUEST1/ammonia.xyz +++ b/static/data/structures/QUEST1/ammonia.xyz @@ -1,5 +1,5 @@ 4 -^1A_1,CC3,aug-cc-pVTZ +Ammonia,^1A_1,CC3,aug-cc-pVTZ N 0.06775910 0.00000000 0.00000000 H -0.31382291 0.46874559 -0.81189118 H -0.31382291 -0.93749118 0.00000000 diff --git a/static/data/structures/QUEST1/carbon_monoxide.xyz b/static/data/structures/QUEST1/carbon_monoxide.xyz index 78b2e1aa..6b45b71e 100644 --- a/static/data/structures/QUEST1/carbon_monoxide.xyz +++ b/static/data/structures/QUEST1/carbon_monoxide.xyz @@ -1,4 +1,4 @@ 2 -^1\Sigma^+,CC3,aug-cc-pVTZ +Carbon monoxide,^1\Sigma^+,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 -0.66116488 O 0.00000000 0.00000000 0.47237899 \ No newline at end of file diff --git a/static/data/structures/QUEST1/cyclopropene.xyz b/static/data/structures/QUEST1/cyclopropene.xyz index 939b1191..0e5bac6e 100644 --- a/static/data/structures/QUEST1/cyclopropene.xyz +++ b/static/data/structures/QUEST1/cyclopropene.xyz @@ -1,5 +1,5 @@ 7 -^1A_1,CC3,aug-cc-pVTZ +Cyclopropene,^1A_1,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 -0.88277808 C 0.00000000 0.64836859 0.47986540 C 0.00000000 -0.64836859 0.47986540 diff --git a/static/data/structures/QUEST1/diazomethane.xyz b/static/data/structures/QUEST1/diazomethane.xyz index a22be495..6a683c41 100644 --- a/static/data/structures/QUEST1/diazomethane.xyz +++ b/static/data/structures/QUEST1/diazomethane.xyz @@ -1,5 +1,5 @@ 5 -^1A_1,CC3,aug-cc-pVTZ +Diazomethane^1A_1,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 -1.22149978 N 0.00000000 0.00000000 0.07650786 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 5 -^1A^\prime,CC3,aug-cc-pVTZ +Diazomethane^1A^\prime,CC3,aug-cc-pVTZ C 0.95360965 0.00000000 -0.54711349 N -0.00922733 0.00000000 0.44843717 N -1.19172700 0.00000000 0.28594082 diff --git a/static/data/structures/QUEST1/dinitrogen.xyz b/static/data/structures/QUEST1/dinitrogen.xyz index 4a96d4a6..7358ba8f 100644 --- a/static/data/structures/QUEST1/dinitrogen.xyz +++ b/static/data/structures/QUEST1/dinitrogen.xyz @@ -1,4 +1,4 @@ 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 \ No newline at end of file diff --git a/static/data/structures/QUEST1/ethylene.xyz b/static/data/structures/QUEST1/ethylene.xyz index f26ea4fa..2cd1472f 100644 --- a/static/data/structures/QUEST1/ethylene.xyz +++ b/static/data/structures/QUEST1/ethylene.xyz @@ -1,5 +1,5 @@ 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 H 0.00000000 1.22952195 0.92229064 diff --git a/static/data/structures/QUEST1/formaldehyde.xyz b/static/data/structures/QUEST1/formaldehyde.xyz index e998cca7..7e05ea55 100644 --- a/static/data/structures/QUEST1/formaldehyde.xyz +++ b/static/data/structures/QUEST1/formaldehyde.xyz @@ -1,12 +1,12 @@ 4 -^1A_1,CC3,aug-cc-pVTZ +Formaldehyde,^1A_1,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 -0.60298508 O 0.00000000 0.00000000 0.60539399 H 0.00000000 0.93467313 -1.18217476 H 0.00000000 -0.93467313 -1.18217476 4 -^1A^\prime,CC3,aug-cc-pVTZ +Formaldehyde,^1A^\prime,CC3,aug-cc-pVTZ C -0.05261453 0.00000000 0.67243114 O 0.01051633 0.00000000 -0.65237250 H 0.22637595 0.93521292 1.15609813 diff --git a/static/data/structures/QUEST1/formamide.xyz b/static/data/structures/QUEST1/formamide.xyz index a1647bb5..525a7c82 100644 --- a/static/data/structures/QUEST1/formamide.xyz +++ b/static/data/structures/QUEST1/formamide.xyz @@ -1,5 +1,5 @@ 6 -^1A^\prime,CC3,aug-cc-pVTZ +Formamide^1A^\prime,CC3,aug-cc-pVTZ C 0.00096902 0.00000000 0.41970790 O 1.20026470 0.00000000 0.23240841 N -0.93604058 0.00000000 -0.56208803 diff --git a/static/data/structures/QUEST1/hydrogen_chloride.xyz b/static/data/structures/QUEST1/hydrogen_chloride.xyz index 353f24df..a11985ff 100644 --- a/static/data/structures/QUEST1/hydrogen_chloride.xyz +++ b/static/data/structures/QUEST1/hydrogen_chloride.xyz @@ -1,4 +1,4 @@ 2 -^1\Sigma^+,CC3,aug-cc-pVTZ +Hydrogen_Chloride,^1\Sigma^+,CC3,aug-cc-pVTZ Cl 0.00000000 0.00000000 -0.01317536 H 0.00000000 0.00000000 1.26199843 \ No newline at end of file diff --git a/static/data/structures/QUEST1/ketene.xyz b/static/data/structures/QUEST1/ketene.xyz index a77b79ea..00de175e 100644 --- a/static/data/structures/QUEST1/ketene.xyz +++ b/static/data/structures/QUEST1/ketene.xyz @@ -1,5 +1,5 @@ 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 0.01851350 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 5 -^1A^\prime,CC3,aug-cc-pVTZ +Ketene,^1A^\prime,CC3,aug-cc-pVTZ C 1.08114240 0.00000000 -0.49243496 C 0.00212157 0.00000000 0.44202910 O -1.18382434 0.00000000 0.24863171 diff --git a/static/data/structures/QUEST1/methanimine.xyz b/static/data/structures/QUEST1/methanimine.xyz index 43b303a3..c82f68f5 100644 --- a/static/data/structures/QUEST1/methanimine.xyz +++ b/static/data/structures/QUEST1/methanimine.xyz @@ -1,5 +1,5 @@ 5 -^1A^\prime,CC3,aug-cc-pVTZ +Methanimine,^1A^\prime,CC3,aug-cc-pVTZ C 0.05660421 0.00000000 0.58786894 N 0.05696070 0.00000000 -0.68622506 H -0.84213766 0.00000000 1.20280208 diff --git a/static/data/structures/QUEST1/nitrosomethane.xyz b/static/data/structures/QUEST1/nitrosomethane.xyz index 013e2188..2bb07c06 100644 --- a/static/data/structures/QUEST1/nitrosomethane.xyz +++ b/static/data/structures/QUEST1/nitrosomethane.xyz @@ -1,5 +1,5 @@ 6 -^1A^\prime,CC3,aug-cc-pVTZ +Nitrosomethane,^1A^\prime,CC3,aug-cc-pVTZ C -0.94419297 0.00000000 -0.56740524 N -0.00286683 0.00000000 0.57183096 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 6 -^1A^\prime,CC3,aug-cc-pVTZ +Nitrosomethane,^1A^\prime,CC3,aug-cc-pVTZ C 0.98589034 0.00000000 -0.56111355 N 0.00337982 0.00000000 0.54265012 O -1.20082518 0.00000000 0.25241483 diff --git a/static/data/structures/QUEST1/streptocyanine-c1.xyz b/static/data/structures/QUEST1/streptocyanine-c1.xyz index fc58b7e2..e619f2d4 100644 --- a/static/data/structures/QUEST1/streptocyanine-c1.xyz +++ b/static/data/structures/QUEST1/streptocyanine-c1.xyz @@ -1,5 +1,5 @@ 8 -^1A_1,CC3,aug-cc-pVTZ +Streptocyanine-C1,^1A_1,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 0.42592856 N 0.00000000 1.16113896 -0.17770068 N 0.00000000 -1.16113896 -0.17770068 diff --git a/static/data/structures/QUEST1/thioformaldehyde.xyz b/static/data/structures/QUEST1/thioformaldehyde.xyz index b68dca9c..a61f68e3 100644 --- a/static/data/structures/QUEST1/thioformaldehyde.xyz +++ b/static/data/structures/QUEST1/thioformaldehyde.xyz @@ -1,12 +1,12 @@ 4 -^1A_1,CC3,aug-cc-pVTZ +Thioformaldehyde,^1A_1,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 -1.10427274 S 0.00000000 0.00000000 0.51463116 H 0.00000000 0.91895736 -1.67756323 H 0.00000000 -0.91895736 -1.67756323 4 -^1A_1,CC3,aug-cc-pVTZ +Thioformaldehyde,^1A_1,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 -1.16554829 S 0.00000000 0.00000000 0.54355587 H 0.00000000 0.93470789 -1.70347110 diff --git a/static/data/structures/QUEST1/water.xyz b/static/data/structures/QUEST1/water.xyz index 49ab7c78..c7688084 100644 --- a/static/data/structures/QUEST1/water.xyz +++ b/static/data/structures/QUEST1/water.xyz @@ -1,5 +1,5 @@ 3 -^1A_1,CC3,aug-cc-pVTZ +Water,^1A_1,CC3,aug-cc-pVTZ O 0.00000000 0.00000000 -0.06990256 H 0.00000000 0.75753241 0.51843495 H 0.00000000 -0.75753241 0.51843495 \ No newline at end of file diff --git a/static/data/structures/QUEST2/acrolein.xyz b/static/data/structures/QUEST2/acrolein.xyz index a7d42fe2..c79dfcb5 100644 --- a/static/data/structures/QUEST2/acrolein.xyz +++ b/static/data/structures/QUEST2/acrolein.xyz @@ -1,5 +1,5 @@ 8 -^1A^\prime,CC3,aug-cc-pVTZ +Acrolein,^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 diff --git a/static/data/structures/QUEST2/benzene.xyz b/static/data/structures/QUEST2/benzene.xyz index 862ad46f..eea0ba69 100644 --- a/static/data/structures/QUEST2/benzene.xyz +++ b/static/data/structures/QUEST2/benzene.xyz @@ -1,5 +1,5 @@ 12 -^1A_{1g},CC3,aug-cc-pVTZ +Benzene,^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 diff --git a/static/data/structures/QUEST2/beryllium.xyz b/static/data/structures/QUEST2/beryllium.xyz index 6424db51..b281070d 100644 --- a/static/data/structures/QUEST2/beryllium.xyz +++ b/static/data/structures/QUEST2/beryllium.xyz @@ -1,3 +1,3 @@ 1 -^1S +Beryllium,^1S Be 0.00000000 0.00000000 0.00000000 diff --git a/static/data/structures/QUEST2/butadiene.xyz b/static/data/structures/QUEST2/butadiene.xyz index ddb9cbeb..49542372 100644 --- a/static/data/structures/QUEST2/butadiene.xyz +++ b/static/data/structures/QUEST2/butadiene.xyz @@ -1,5 +1,5 @@ 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 1.84223863 0.00000000 -0.11897388 diff --git a/static/data/structures/QUEST2/carbon_dimer.xyz b/static/data/structures/QUEST2/carbon_dimer.xyz index 002af56b..3a435e63 100644 --- a/static/data/structures/QUEST2/carbon_dimer.xyz +++ b/static/data/structures/QUEST2/carbon_dimer.xyz @@ -1,4 +1,4 @@ 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 \ No newline at end of file diff --git a/static/data/structures/QUEST2/carbon_trimer.xyz b/static/data/structures/QUEST2/carbon_trimer.xyz index 4537bbbb..290a3c1d 100644 --- a/static/data/structures/QUEST2/carbon_trimer.xyz +++ b/static/data/structures/QUEST2/carbon_trimer.xyz @@ -1,5 +1,5 @@ 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 1.29831307 C 0.00000000 0.00000000 -1.29831307 \ No newline at end of file diff --git a/static/data/structures/QUEST2/ethylene.xyz b/static/data/structures/QUEST2/ethylene.xyz index 2996ffb7..aab62c81 100644 --- a/static/data/structures/QUEST2/ethylene.xyz +++ b/static/data/structures/QUEST2/ethylene.xyz @@ -1,5 +1,5 @@ 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 H 0.00000000 1.22952195 0.92229064 diff --git a/static/data/structures/QUEST2/formaldehyde.xyz b/static/data/structures/QUEST2/formaldehyde.xyz index 02bce7a6..16d18805 100644 --- a/static/data/structures/QUEST2/formaldehyde.xyz +++ b/static/data/structures/QUEST2/formaldehyde.xyz @@ -1,5 +1,5 @@ 4 -^1A_1,CC3,aug-cc-pVTZ +Formaldehyde,^1A_1,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 -0.60298508 O 0.00000000 0.00000000 0.60539399 H 0.00000000 0.93467313 -1.18217476 diff --git a/static/data/structures/QUEST2/glyoxal.xyz b/static/data/structures/QUEST2/glyoxal.xyz index 5cfd7944..66f6223f 100644 --- a/static/data/structures/QUEST2/glyoxal.xyz +++ b/static/data/structures/QUEST2/glyoxal.xyz @@ -1,5 +1,5 @@ 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 O 1.72290261 -0.13998423 0.00000000 diff --git a/static/data/structures/QUEST2/hexatriene.xyz b/static/data/structures/QUEST2/hexatriene.xyz index 1e99567e..635d0293 100644 --- a/static/data/structures/QUEST2/hexatriene.xyz +++ b/static/data/structures/QUEST2/hexatriene.xyz @@ -1,5 +1,5 @@ 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 1.2017199 1.4805689 0.0000000 diff --git a/static/data/structures/QUEST2/nitrosomethane.xyz b/static/data/structures/QUEST2/nitrosomethane.xyz index f5663859..71955ccd 100644 --- a/static/data/structures/QUEST2/nitrosomethane.xyz +++ b/static/data/structures/QUEST2/nitrosomethane.xyz @@ -1,5 +1,5 @@ 6 -^1A^\prime,CC3,aug-cc-pVTZ +Nitrosomethane,^1A^\prime,CC3,aug-cc-pVTZ C -0.94419297 0.00000000 -0.56740524 N -0.00286683 0.00000000 0.57183096 O 1.15791903 0.00000000 0.22993880 diff --git a/static/data/structures/QUEST2/nitroxyl.xyz b/static/data/structures/QUEST2/nitroxyl.xyz index 871499a8..1f6b672a 100644 --- a/static/data/structures/QUEST2/nitroxyl.xyz +++ b/static/data/structures/QUEST2/nitroxyl.xyz @@ -1,5 +1,5 @@ 3 -^1A^\prime,CC3,aug-cc-pVTZ +Nitroxyl,^1A^\prime,CC3,aug-cc-pVTZ O 0.11165478 0.00000000 1.14017824 N -0.23694895 0.00000000 -0.01899356 H 0.62529418 0.00000000 -0.62118467 \ No newline at end of file diff --git a/static/data/structures/QUEST2/pyrazine.xyz b/static/data/structures/QUEST2/pyrazine.xyz index 9ba16bc7..c797f2f6 100644 --- a/static/data/structures/QUEST2/pyrazine.xyz +++ b/static/data/structures/QUEST2/pyrazine.xyz @@ -1,5 +1,5 @@ 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 C -0.69592552 1.12814594 0.00000000 diff --git a/static/data/structures/QUEST2/tetrazine.xyz b/static/data/structures/QUEST2/tetrazine.xyz index a98a9368..481b2380 100644 --- a/static/data/structures/QUEST2/tetrazine.xyz +++ b/static/data/structures/QUEST2/tetrazine.xyz @@ -1,5 +1,5 @@ 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 N 0.00000000 0.63194945 0.34996078 diff --git a/static/data/structures/QUEST3/acetone.xyz b/static/data/structures/QUEST3/acetone.xyz index 5e19bae2..914997ba 100644 --- a/static/data/structures/QUEST3/acetone.xyz +++ b/static/data/structures/QUEST3/acetone.xyz @@ -1,5 +1,5 @@ 10 -^1A_1,CC3,aug-cc-pVTZ +Acetone,^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 diff --git a/static/data/structures/QUEST3/acrolein.xyz b/static/data/structures/QUEST3/acrolein.xyz index f75d7f4d..329b5571 100644 --- a/static/data/structures/QUEST3/acrolein.xyz +++ b/static/data/structures/QUEST3/acrolein.xyz @@ -1,5 +1,5 @@ 8 -^1A^\prime,CC3,aug-cc-pVTZ +Acrolein,^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 diff --git a/static/data/structures/QUEST3/benzene.xyz b/static/data/structures/QUEST3/benzene.xyz index 2fc50fb6..4b49a6a3 100644 --- a/static/data/structures/QUEST3/benzene.xyz +++ b/static/data/structures/QUEST3/benzene.xyz @@ -1,5 +1,5 @@ 12 -^1A_{1g},CC3,aug-cc-pVTZ +Benzene,^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 diff --git a/static/data/structures/QUEST3/butadiene.xyz b/static/data/structures/QUEST3/butadiene.xyz index d892cdb1..f2069d82 100644 --- a/static/data/structures/QUEST3/butadiene.xyz +++ b/static/data/structures/QUEST3/butadiene.xyz @@ -1,5 +1,5 @@ 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 1.84223863 0.00000000 -0.11897388 diff --git a/static/data/structures/QUEST3/cyanoacetylene.xyz b/static/data/structures/QUEST3/cyanoacetylene.xyz index 45559815..c16ac7aa 100644 --- a/static/data/structures/QUEST3/cyanoacetylene.xyz +++ b/static/data/structures/QUEST3/cyanoacetylene.xyz @@ -1,5 +1,5 @@ 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 -0.69160236 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 5 -^1A^\prime,aug-cc-pVTZ +Cyanoacetylene,^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 diff --git a/static/data/structures/QUEST3/cyanoformaldehyde.xyz b/static/data/structures/QUEST3/cyanoformaldehyde.xyz index f918136b..101dece9 100644 --- a/static/data/structures/QUEST3/cyanoformaldehyde.xyz +++ b/static/data/structures/QUEST3/cyanoformaldehyde.xyz @@ -1,5 +1,5 @@ 5 -^1A^\prime,CC3,aug-cc-pVTZ +Cyanoformaldehyde,^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 diff --git a/static/data/structures/QUEST3/cyanogen.xyz b/static/data/structures/QUEST3/cyanogen.xyz index fe1e58fe..c289c416 100644 --- a/static/data/structures/QUEST3/cyanogen.xyz +++ b/static/data/structures/QUEST3/cyanogen.xyz @@ -1,12 +1,12 @@ 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 N 0.00000000 0.00000000 1.85097785 N 0.00000000 0.00000000 -1.85097785 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 N 0.00000000 0.00000000 1.88631863 diff --git a/static/data/structures/QUEST3/cyclopentadiene.xyz b/static/data/structures/QUEST3/cyclopentadiene.xyz index 362f3bcf..38360a55 100644 --- a/static/data/structures/QUEST3/cyclopentadiene.xyz +++ b/static/data/structures/QUEST3/cyclopentadiene.xyz @@ -1,5 +1,5 @@ 11 -^1A_1,CC3,aug-cc-pVTZ +Cyclopentadiene,^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 diff --git a/static/data/structures/QUEST3/cyclopropenethione.xyz b/static/data/structures/QUEST3/cyclopropenethione.xyz index 1b955ae2..c71a7dfe 100644 --- a/static/data/structures/QUEST3/cyclopropenethione.xyz +++ b/static/data/structures/QUEST3/cyclopropenethione.xyz @@ -1,5 +1,5 @@ 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 0.00000000 -0.26053106 diff --git a/static/data/structures/QUEST3/cyclopropenone.xyz b/static/data/structures/QUEST3/cyclopropenone.xyz index 412da592..4cc8ce57 100644 --- a/static/data/structures/QUEST3/cyclopropenone.xyz +++ b/static/data/structures/QUEST3/cyclopropenone.xyz @@ -1,5 +1,5 @@ 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 0.00000000 0.27419081 diff --git a/static/data/structures/QUEST3/diacetylene.xyz b/static/data/structures/QUEST3/diacetylene.xyz index 5471910e..970706bc 100644 --- a/static/data/structures/QUEST3/diacetylene.xyz +++ b/static/data/structures/QUEST3/diacetylene.xyz @@ -1,5 +1,5 @@ 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 1.89682740 diff --git a/static/data/structures/QUEST3/furan.xyz b/static/data/structures/QUEST3/furan.xyz index c6ce014b..665b07f9 100644 --- a/static/data/structures/QUEST3/furan.xyz +++ b/static/data/structures/QUEST3/furan.xyz @@ -1,5 +1,5 @@ 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 0.71623383 0.98604985 diff --git a/static/data/structures/QUEST3/glyoxal.xyz b/static/data/structures/QUEST3/glyoxal.xyz index 4e45a671..35a3c9c0 100644 --- a/static/data/structures/QUEST3/glyoxal.xyz +++ b/static/data/structures/QUEST3/glyoxal.xyz @@ -1,5 +1,5 @@ 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 O 1.72290261 -0.13998423 0.00000000 diff --git a/static/data/structures/QUEST3/imidazole.xyz b/static/data/structures/QUEST3/imidazole.xyz index 5d9ae4d5..57728d74 100644 --- a/static/data/structures/QUEST3/imidazole.xyz +++ b/static/data/structures/QUEST3/imidazole.xyz @@ -1,5 +1,5 @@ 9 -^1A^\prime,CC3,aug-cc-pVTZ +Imidazole,^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 diff --git a/static/data/structures/QUEST3/isobutene.xyz b/static/data/structures/QUEST3/isobutene.xyz index 00a53269..6d24a40f 100644 --- a/static/data/structures/QUEST3/isobutene.xyz +++ b/static/data/structures/QUEST3/isobutene.xyz @@ -1,5 +1,5 @@ 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 0.09753414 C 0.00000000 1.26946740 -0.70106844 diff --git a/static/data/structures/QUEST3/methylenecyclopropene.xyz b/static/data/structures/QUEST3/methylenecyclopropene.xyz index 32aea7c2..0b436142 100644 --- a/static/data/structures/QUEST3/methylenecyclopropene.xyz +++ b/static/data/structures/QUEST3/methylenecyclopropene.xyz @@ -1,5 +1,5 @@ 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 1.61261370 C 0.00000000 0.66169883 -0.99787773 diff --git a/static/data/structures/QUEST3/propynal.xyz b/static/data/structures/QUEST3/propynal.xyz index 0e7d1d70..50f3ed1d 100644 --- a/static/data/structures/QUEST3/propynal.xyz +++ b/static/data/structures/QUEST3/propynal.xyz @@ -1,5 +1,5 @@ 6 -^1A^\prime,CC3,aug-cc-pVTZ +Propynal,^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 diff --git a/static/data/structures/QUEST3/pyrazine.xyz b/static/data/structures/QUEST3/pyrazine.xyz index 36e5ee35..46bbdb2f 100644 --- a/static/data/structures/QUEST3/pyrazine.xyz +++ b/static/data/structures/QUEST3/pyrazine.xyz @@ -1,5 +1,5 @@ 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 diff --git a/static/data/structures/QUEST3/pyridazine.xyz b/static/data/structures/QUEST3/pyridazine.xyz index c1171a8b..63dade8d 100644 --- a/static/data/structures/QUEST3/pyridazine.xyz +++ b/static/data/structures/QUEST3/pyridazine.xyz @@ -1,5 +1,5 @@ 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 1.31909012 0.01859220 diff --git a/static/data/structures/QUEST3/pyridine.xyz b/static/data/structures/QUEST3/pyridine.xyz index 8f6d4488..364d7af9 100644 --- a/static/data/structures/QUEST3/pyridine.xyz +++ b/static/data/structures/QUEST3/pyridine.xyz @@ -1,5 +1,5 @@ 11 -^1A_1,CC3,aug-cc-pVTZ +Pyridine,^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 diff --git a/static/data/structures/QUEST3/pyrimidine.xyz b/static/data/structures/QUEST3/pyrimidine.xyz index 02fc1460..d1808f93 100644 --- a/static/data/structures/QUEST3/pyrimidine.xyz +++ b/static/data/structures/QUEST3/pyrimidine.xyz @@ -1,5 +1,5 @@ 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 -1.37803506 C 0.00000000 1.18150751 -0.65019687 diff --git a/static/data/structures/QUEST3/pyrrole.xyz b/static/data/structures/QUEST3/pyrrole.xyz index d57ffac9..e193bde2 100644 --- a/static/data/structures/QUEST3/pyrrole.xyz +++ b/static/data/structures/QUEST3/pyrrole.xyz @@ -1,5 +1,5 @@ 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 0.71210775 -0.98166028 diff --git a/static/data/structures/QUEST3/tetrazine.xyz b/static/data/structures/QUEST3/tetrazine.xyz index be2dd679..3e66f22d 100644 --- a/static/data/structures/QUEST3/tetrazine.xyz +++ b/static/data/structures/QUEST3/tetrazine.xyz @@ -1,5 +1,5 @@ 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 N 1.19421138 0.00000000 0.66133002 diff --git a/static/data/structures/QUEST3/thioacetone.xyz b/static/data/structures/QUEST3/thioacetone.xyz index 57132c02..98101097 100644 --- a/static/data/structures/QUEST3/thioacetone.xyz +++ b/static/data/structures/QUEST3/thioacetone.xyz @@ -1,5 +1,5 @@ 10 -^1A_1,CC3,aug-cc-pVTZ +Tetrazine,^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 diff --git a/static/data/structures/QUEST3/thiophene.xyz b/static/data/structures/QUEST3/thiophene.xyz index 807d8939..8aa2ec59 100644 --- a/static/data/structures/QUEST3/thiophene.xyz +++ b/static/data/structures/QUEST3/thiophene.xyz @@ -1,5 +1,5 @@ 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 0.71106451 -1.31393498 diff --git a/static/data/structures/QUEST3/thiopropynal.xyz b/static/data/structures/QUEST3/thiopropynal.xyz index 17fc65b6..d8ace733 100644 --- a/static/data/structures/QUEST3/thiopropynal.xyz +++ b/static/data/structures/QUEST3/thiopropynal.xyz @@ -1,5 +1,5 @@ 6 -A^\prime,CC3,aug-cc-pVTZ +Thiopropynal,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 diff --git a/static/data/structures/QUEST3/triazine.xyz b/static/data/structures/QUEST3/triazine.xyz index c8a6375d..ad4e37b8 100644 --- a/static/data/structures/QUEST3/triazine.xyz +++ b/static/data/structures/QUEST3/triazine.xyz @@ -1,5 +1,5 @@ 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 0.00000000 1.29183114 C 0.00000000 1.11875858 -0.64591557 diff --git a/static/data/structures/QUEST4/allyl.xyz b/static/data/structures/QUEST4/allyl.xyz index 37909628..36af0c83 100644 --- a/static/data/structures/QUEST4/allyl.xyz +++ b/static/data/structures/QUEST4/allyl.xyz @@ -1,5 +1,5 @@ 8 -^2A_2,CC3,aug-cc-pVTZ +allyl,^2A_2,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 0.43948555 C 0.00000000 1.22230000 -0.20491245 C 0.00000000 -1.22230000 -0.20491245 diff --git a/static/data/structures/QUEST4/bef.xyz b/static/data/structures/QUEST4/bef.xyz index 6243b44e..3f21d69c 100644 --- a/static/data/structures/QUEST4/bef.xyz +++ b/static/data/structures/QUEST4/bef.xyz @@ -1,4 +1,4 @@ 2 -^2\Sigma^+,CC3,aug-cc-pVTZ +\ce{BeF},^2\Sigma^+,CC3,aug-cc-pVTZ Be 0.00000000 0.00000000 -0.94160200 F 0.00000000 0.00000000 0.41849000 \ No newline at end of file diff --git a/static/data/structures/QUEST4/beh.xyz b/static/data/structures/QUEST4/beh.xyz index bc5b83f9..6db8aba7 100644 --- a/static/data/structures/QUEST4/beh.xyz +++ b/static/data/structures/QUEST4/beh.xyz @@ -1,4 +1,4 @@ 2 -^2\Sigma^+,CC3,aug-cc-pVTZ +\ce{BeH},^2\Sigma^+,CC3,aug-cc-pVTZ Be 0.00000000 0.00000000 0.13284452 H 0.00000000 0.00000000 -1.18792348 \ No newline at end of file diff --git a/static/data/structures/QUEST4/bh2.xyz b/static/data/structures/QUEST4/bh2.xyz index 6b580843..6215593d 100644 --- a/static/data/structures/QUEST4/bh2.xyz +++ b/static/data/structures/QUEST4/bh2.xyz @@ -1,5 +1,5 @@ 3 -^2A_1,CC3,aug-cc-pVTZ +\ce{BH2},^2A_1,CC3,aug-cc-pVTZ B 0.00000000 0.00000000 0.07929680 H 0.00000000 1.06427600 -0.43311221 H 0.00000000 -1.06427600 -0.43311221 \ No newline at end of file diff --git a/static/data/structures/QUEST4/carbonylfluoride.xyz b/static/data/structures/QUEST4/carbonylfluoride.xyz index 8b5a83cb..50d7893e 100644 --- a/static/data/structures/QUEST4/carbonylfluoride.xyz +++ b/static/data/structures/QUEST4/carbonylfluoride.xyz @@ -1,5 +1,5 @@ 4 -^1A_1,CC3,aug-cc-pVTZ +Carbonylfluoride,^1A_1,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 -0.16220675 O 0.00000000 0.00000000 -1.33601124 F 0.00000000 1.05970360 0.61386164 diff --git a/static/data/structures/QUEST4/ccl2.xyz b/static/data/structures/QUEST4/ccl2.xyz index 95f16b7f..64991273 100644 --- a/static/data/structures/QUEST4/ccl2.xyz +++ b/static/data/structures/QUEST4/ccl2.xyz @@ -1,5 +1,5 @@ 3 -^1A_1,CC3,aug-cc-pVTZ +\ce{CCl2},^1A_1,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 -0.85155553 Cl 0.00000000 1.40422788 0.14606856 Cl 0.00000000 -1.40422788 0.14606856 \ No newline at end of file diff --git a/static/data/structures/QUEST4/cclf.xyz b/static/data/structures/QUEST4/cclf.xyz index 28d0dc3f..822f8ba4 100644 --- a/static/data/structures/QUEST4/cclf.xyz +++ b/static/data/structures/QUEST4/cclf.xyz @@ -1,5 +1,5 @@ 3 -^1A^\prime,CC3,aug-cc-pVTZ +\ce{CClF},^1A^\prime,CC3,aug-cc-pVTZ C 0.15756826 0.00000000 0.78301862 F 1.14821011 0.00000000 -0.05593339 Cl -1.30577836 0.00000000 -0.17368824 \ No newline at end of file diff --git a/static/data/structures/QUEST4/cf2.xyz b/static/data/structures/QUEST4/cf2.xyz index 9fde6c13..f987a969 100644 --- a/static/data/structures/QUEST4/cf2.xyz +++ b/static/data/structures/QUEST4/cf2.xyz @@ -1,5 +1,5 @@ 3 -^1A_1,CC3,aug-cc-pVTZ +\ce{CF2},^1A_1,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 -0.60416558 F 0.00000000 1.03089339 0.19110948 F 0.00000000 -1.03089339 0.19110948 \ No newline at end of file diff --git a/static/data/structures/QUEST4/ch.xyz b/static/data/structures/QUEST4/ch.xyz index 14369cc7..f2e0bdae 100644 --- a/static/data/structures/QUEST4/ch.xyz +++ b/static/data/structures/QUEST4/ch.xyz @@ -1,4 +1,4 @@ 2 -^2\Pi,CC3,aug-cc-pVTZ +\ce{CH},^2\Pi,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 -0.08596945 H 0.00000000 0.00000000 1.02362355 \ No newline at end of file diff --git a/static/data/structures/QUEST4/ch3.xyz b/static/data/structures/QUEST4/ch3.xyz index bd6174f5..b3d31ed8 100644 --- a/static/data/structures/QUEST4/ch3.xyz +++ b/static/data/structures/QUEST4/ch3.xyz @@ -1,5 +1,5 @@ 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 H 0.00000000 0.00000000 1.07623800 H 0.00000000 0.93205000 -0.53811900 diff --git a/static/data/structures/QUEST4/cn.xyz b/static/data/structures/QUEST4/cn.xyz index a3f84dc9..b0fb8718 100644 --- a/static/data/structures/QUEST4/cn.xyz +++ b/static/data/structures/QUEST4/cn.xyz @@ -1,4 +1,4 @@ 2 -^2\Sigma^+,CC3,aug-cc-pVTZ +\ce{CN},^2\Sigma^+,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 -0.62947686 N 0.00000000 0.00000000 0.53943315 \ No newline at end of file diff --git a/static/data/structures/QUEST4/cno.xyz b/static/data/structures/QUEST4/cno.xyz index d3ca1e2a..2a571b64 100644 --- a/static/data/structures/QUEST4/cno.xyz +++ b/static/data/structures/QUEST4/cno.xyz @@ -1,5 +1,5 @@ 3 -^2\Sigma^+,CC3,aug-cc-pVTZ +\ce{CNO},^2\Sigma^+,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 -1.32654521 N 0.00000000 0.00000000 -0.11854721 O 0.00000000 0.00000000 1.09900979 \ No newline at end of file diff --git a/static/data/structures/QUEST4/co+.xyz b/static/data/structures/QUEST4/co+.xyz index 48f96dc1..6685726e 100644 --- a/static/data/structures/QUEST4/co+.xyz +++ b/static/data/structures/QUEST4/co+.xyz @@ -1,4 +1,4 @@ 2 -^2\Sigma^+,CC3,aug-cc-pVTZ +\ce{CO+},^2\Sigma^+,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 -0.63672810 O 0.00000000 0.00000000 0.47769790 \ No newline at end of file diff --git a/static/data/structures/QUEST4/con.xyz b/static/data/structures/QUEST4/con.xyz index 2bbeeb9a..4a3161e7 100644 --- a/static/data/structures/QUEST4/con.xyz +++ b/static/data/structures/QUEST4/con.xyz @@ -1,5 +1,5 @@ 3 -,CC3,aug-cc-pVTZ +\ce{CON},,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 -1.29152344 O 0.00000000 0.00000000 -0.10824635 N 0.00000000 0.00000000 1.23042072 \ No newline at end of file diff --git a/static/data/structures/QUEST4/difluorodiazirine.xyz b/static/data/structures/QUEST4/difluorodiazirine.xyz index 5f9bf4e7..c167d102 100644 --- a/static/data/structures/QUEST4/difluorodiazirine.xyz +++ b/static/data/structures/QUEST4/difluorodiazirine.xyz @@ -1,5 +1,5 @@ 5 -^1A_1,CC3,aug-cc-pVTZ +Difluorodiazirine,^1A_1,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 -0.08087430 F 0.00000000 1.09051409 -0.83454859 F 0.00000000 -1.09051409 -0.83454859 diff --git a/static/data/structures/QUEST4/f2bo.xyz b/static/data/structures/QUEST4/f2bo.xyz index 7c5fb20e..3f7d638e 100644 --- a/static/data/structures/QUEST4/f2bo.xyz +++ b/static/data/structures/QUEST4/f2bo.xyz @@ -1,5 +1,5 @@ 4 -^2B_2,CC3,aug-cc-pVTZ +\ce{F2BO},^2B_2,CC3,aug-cc-pVTZ O 0.00000000 0.00000000 1.40369556 B 0.00000000 0.00000000 0.04064956 F 0.00000000 1.14531900 -0.60266944 diff --git a/static/data/structures/QUEST4/f2bs.xyz b/static/data/structures/QUEST4/f2bs.xyz index 19672ad4..6e205269 100644 --- a/static/data/structures/QUEST4/f2bs.xyz +++ b/static/data/structures/QUEST4/f2bs.xyz @@ -1,5 +1,5 @@ 4 -^2B_2,CC3,aug-cc-pVTZ +\ce{F2BS},^2B_2,CC3,aug-cc-pVTZ S 0.00000000 0.00000000 1.40211314 B 0.00000000 0.00000000 -0.39374086 F 0.00000000 1.13333500 -1.06571186 diff --git a/static/data/structures/QUEST4/formylfluoride.xyz b/static/data/structures/QUEST4/formylfluoride.xyz index e1b9cc59..eb0ae51b 100644 --- a/static/data/structures/QUEST4/formylfluoride.xyz +++ b/static/data/structures/QUEST4/formylfluoride.xyz @@ -1,5 +1,5 @@ 4 -A^\prime,CC3,aug-cc-pVTZ +formylfluoride,A^\prime,CC3,aug-cc-pVTZ C 0.00283691 0.00000000 0.39858135 O 1.15027151 0.00000000 0.11794170 H -0.44369578 0.00000000 1.38983618 diff --git a/static/data/structures/QUEST4/h2bo.xyz b/static/data/structures/QUEST4/h2bo.xyz index 04700753..42581997 100644 --- a/static/data/structures/QUEST4/h2bo.xyz +++ b/static/data/structures/QUEST4/h2bo.xyz @@ -1,5 +1,5 @@ 4 -^2B_2,CC3,aug-cc-pVTZ +\ce{H2BO},^2B_2,CC3,aug-cc-pVTZ O 0.00000000 0.00000000 0.62104383 B 0.00000000 0.00000000 -0.67276117 H 0.00000000 1.04973300 -1.25364516 diff --git a/static/data/structures/QUEST4/h2po.xyz b/static/data/structures/QUEST4/h2po.xyz index ebcb7061..cdf32fd1 100644 --- a/static/data/structures/QUEST4/h2po.xyz +++ b/static/data/structures/QUEST4/h2po.xyz @@ -1,5 +1,5 @@ 4 -^2A^\prime,CC3,aug-cc-pVTZ +\ce{H2PO},^2A^\prime,CC3,aug-cc-pVTZ P 0.00000000 0.46444181 -0.05297517 O 0.00000000 -1.03672337 0.03017006 H 1.10122600 1.08986752 0.57463978 diff --git a/static/data/structures/QUEST4/h2ps.xyz b/static/data/structures/QUEST4/h2ps.xyz index 4111a95d..def205ba 100644 --- a/static/data/structures/QUEST4/h2ps.xyz +++ b/static/data/structures/QUEST4/h2ps.xyz @@ -1,5 +1,5 @@ 4 -^2A^\prime,CC3,aug-cc-pVTZ +\ce{H2PS},^2A^\prime,CC3,aug-cc-pVTZ P 0.00000000 0.96307350 -0.05698841 S 0.00000000 -1.02505786 0.01104311 H 1.07826500 1.46018038 0.70055526 diff --git a/static/data/structures/QUEST4/hccl.xyz b/static/data/structures/QUEST4/hccl.xyz index abf77034..d3727907 100644 --- a/static/data/structures/QUEST4/hccl.xyz +++ b/static/data/structures/QUEST4/hccl.xyz @@ -1,5 +1,5 @@ 3 -^1A^\prime,CC3,aug-cc-pVTZ +\ce{HCCl},^1A^\prime,CC3,aug-cc-pVTZ H -0.99521495 0.00000000 -0.07579894 Cl 1.20948440 0.00000000 -0.22892822 C -0.21426945 0.00000000 0.69937099 \ No newline at end of file diff --git a/static/data/structures/QUEST4/hcf.xyz b/static/data/structures/QUEST4/hcf.xyz index 47dc4122..e7a1ee78 100644 --- a/static/data/structures/QUEST4/hcf.xyz +++ b/static/data/structures/QUEST4/hcf.xyz @@ -1,5 +1,5 @@ 3 -^1A^\prime,CC3,aug-cc-pVTZ +\ce{HCF},^1A^\prime,CC3,aug-cc-pVTZ C -0.07176217 0.00000000 0.63710012 F 0.98159185 0.00000000 -0.14610981 H -0.90982968 0.00000000 -0.09634648 \ No newline at end of file diff --git a/static/data/structures/QUEST4/hco.xyz b/static/data/structures/QUEST4/hco.xyz index d33fce96..5db2a5e9 100644 --- a/static/data/structures/QUEST4/hco.xyz +++ b/static/data/structures/QUEST4/hco.xyz @@ -1,5 +1,5 @@ 3 -^2A^\prime,CC3,aug-cc-pVTZ +\ce{HCO},^2A^\prime,CC3,aug-cc-pVTZ H 0.00000000 -1.34960560 0.73977971 C 0.00000000 -0.62073003 -0.10078798 O 0.00000000 0.55073296 0.02900217 \ No newline at end of file diff --git a/static/data/structures/QUEST4/hcp.xyz b/static/data/structures/QUEST4/hcp.xyz index 4da29e7a..f498097d 100644 --- a/static/data/structures/QUEST4/hcp.xyz +++ b/static/data/structures/QUEST4/hcp.xyz @@ -1,5 +1,5 @@ 3 -^1\Sigma^+,CC3,aug-cc-pVTZ +\ce{HCP},^1\Sigma^+,CC3,aug-cc-pVTZ H 0.00000000 0.00000000 -2.13306279 C 0.00000000 0.00000000 -1.06730620 P 0.00000000 0.00000000 0.48367655 \ No newline at end of file diff --git a/static/data/structures/QUEST4/hoc.xyz b/static/data/structures/QUEST4/hoc.xyz index c39d394c..46f0537a 100644 --- a/static/data/structures/QUEST4/hoc.xyz +++ b/static/data/structures/QUEST4/hoc.xyz @@ -1,5 +1,5 @@ 3 -^2A^\prime,CC3,aug-cc-pVTZ +\ce{HOC},^2A^\prime,CC3,aug-cc-pVTZ H 0.00000000 0.96311826 0.79827222 O 0.00000000 0.51048596 -0.06819948 C 0.00000000 -0.76131950 0.02386051 \ No newline at end of file diff --git a/static/data/structures/QUEST4/hpo.xyz b/static/data/structures/QUEST4/hpo.xyz index cc33e522..0b4229ff 100644 --- a/static/data/structures/QUEST4/hpo.xyz +++ b/static/data/structures/QUEST4/hpo.xyz @@ -1,5 +1,5 @@ 3 -^1A^\prime,CC3,aug-cc-pVTZ +\ce{HPO},^1A^\prime,CC3,aug-cc-pVTZ H 0.16758321 0.00000000 0.07446965 P -0.42637671 0.00000000 1.40304419 O 0.75879350 0.00000000 2.32248616 \ No newline at end of file diff --git a/static/data/structures/QUEST4/hps.xyz b/static/data/structures/QUEST4/hps.xyz index bf63c356..4f077060 100644 --- a/static/data/structures/QUEST4/hps.xyz +++ b/static/data/structures/QUEST4/hps.xyz @@ -1,5 +1,5 @@ 3 -^1A^\prime,CC3,aug-cc-pVTZ +\ce{HPS},^1A^\prime,CC3,aug-cc-pVTZ H -1.35616985 0.00000000 1.25042461 P 0.04823017 0.00000000 0.96611112 S 0.04205367 0.00000000 -0.98309574 \ No newline at end of file diff --git a/static/data/structures/QUEST4/hsif.xyz b/static/data/structures/QUEST4/hsif.xyz index dbe29adf..79f73de0 100644 --- a/static/data/structures/QUEST4/hsif.xyz +++ b/static/data/structures/QUEST4/hsif.xyz @@ -1,5 +1,5 @@ 3 -^1A^\prime,CC3,aug-cc-pVTZ +\ce{HSiF},^1A^\prime,CC3,aug-cc-pVTZ Si -0.03406915 0.00000000 0.88506555 F 1.19059667 0.00000000 -0.17953987 H -1.15652752 0.00000000 -0.15212868 \ No newline at end of file diff --git a/static/data/structures/QUEST4/nco.xyz b/static/data/structures/QUEST4/nco.xyz index 935e5f0b..6efa2402 100644 --- a/static/data/structures/QUEST4/nco.xyz +++ b/static/data/structures/QUEST4/nco.xyz @@ -1,5 +1,5 @@ 3 -^2\Pi,CC3,aug-cc-pVTZ +\ce{NCO},^2\Pi,CC3,aug-cc-pVTZ N 0.00000000 0.00000000 -1.26655156 C 0.00000000 0.00000000 -0.03830257 O 0.00000000 0.00000000 1.13756443 \ No newline at end of file diff --git a/static/data/structures/QUEST4/nh2.xyz b/static/data/structures/QUEST4/nh2.xyz index ea60d101..f00f175a 100644 --- a/static/data/structures/QUEST4/nh2.xyz +++ b/static/data/structures/QUEST4/nh2.xyz @@ -1,5 +1,5 @@ 3 -^2B_1,CC3,aug-cc-pVTZ +\ce{NH2},^2B_1,CC3,aug-cc-pVTZ N 0.00000000 0.00000000 0.04231680 H 0.00000000 0.42445251 -0.29398220 H 0.00000000 -0.42445251 -0.29398220 \ No newline at end of file diff --git a/static/data/structures/QUEST4/nitromethyl.xyz b/static/data/structures/QUEST4/nitromethyl.xyz index 08cafef0..e78cfac8 100644 --- a/static/data/structures/QUEST4/nitromethyl.xyz +++ b/static/data/structures/QUEST4/nitromethyl.xyz @@ -1,5 +1,5 @@ 6 -^2B_1,CC3,aug-cc-pVTZ +Nitromethyl,^2B_1,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 -1.36748442 N 0.00000000 0.00000000 0.04599858 O 0.00000000 -1.09389200 0.60907358 diff --git a/static/data/structures/QUEST4/no.xyz b/static/data/structures/QUEST4/no.xyz index 8807cec5..23bc814f 100644 --- a/static/data/structures/QUEST4/no.xyz +++ b/static/data/structures/QUEST4/no.xyz @@ -1,4 +1,4 @@ 2 -^2\Pi,CC3,aug-cc-pVTZ +\ce{NO},^2\Pi,CC3,aug-cc-pVTZ N 0.00000000 0.00000000 -0.61265537 O 0.00000000 0.00000000 0.53636163 \ No newline at end of file diff --git a/static/data/structures/QUEST4/oh.xyz b/static/data/structures/QUEST4/oh.xyz index 0625ff39..29622d01 100644 --- a/static/data/structures/QUEST4/oh.xyz +++ b/static/data/structures/QUEST4/oh.xyz @@ -1,4 +1,4 @@ 2 -^2\Pi,CC3,aug-cc-pVTZ +\ce{OH},^2\Pi,CC3,aug-cc-pVTZ O 0.00000000 0.00000000 -0.05749385 H 0.00000000 0.00000000 0.91246915 \ No newline at end of file diff --git a/static/data/structures/QUEST4/ph2.xyz b/static/data/structures/QUEST4/ph2.xyz index e5d95ea8..79297364 100644 --- a/static/data/structures/QUEST4/ph2.xyz +++ b/static/data/structures/QUEST4/ph2.xyz @@ -1,5 +1,5 @@ 3 -^2B_1,CC3,aug-cc-pVTZ +\ce{PH2},^2B_1,CC3,aug-cc-pVTZ P 0.00000000 0.00000000 0.06047247 H 0.00000000 1.01549100 -0.92925852 H 0.00000000 -1.01549100 -0.92925852 \ No newline at end of file diff --git a/static/data/structures/QUEST4/sicl2.xyz b/static/data/structures/QUEST4/sicl2.xyz index 641a850c..ab59a38b 100644 --- a/static/data/structures/QUEST4/sicl2.xyz +++ b/static/data/structures/QUEST4/sicl2.xyz @@ -1,5 +1,5 @@ 3 -^1A_1,CC3,aug-cc-pVTZ +\ce{SiCl2},^1A_1,CC3,aug-cc-pVTZ Si 0.00000000 0.00000000 -0.94473119 Cl 0.00000000 1.61089231 0.37899364 Cl 0.00000000 -1.61089231 0.37899364 \ No newline at end of file diff --git a/static/data/structures/QUEST4/silylidene.xyz b/static/data/structures/QUEST4/silylidene.xyz index bb07d454..2ebf6227 100644 --- a/static/data/structures/QUEST4/silylidene.xyz +++ b/static/data/structures/QUEST4/silylidene.xyz @@ -1,5 +1,5 @@ 4 -^1A_1,CC3,aug-cc-pVTZ +Silylidene,^1A_1,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 -1.10883755 Si 0.00000000 0.00000000 0.60851638 H 0.00000000 0.90452009 -1.70868401 diff --git a/static/data/structures/QUEST4/vinyl.xyz b/static/data/structures/QUEST4/vinyl.xyz index 708c9af6..57448d5b 100644 --- a/static/data/structures/QUEST4/vinyl.xyz +++ b/static/data/structures/QUEST4/vinyl.xyz @@ -1,5 +1,5 @@ 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 -0.68764125 0.08366330 H 0.00000000 1.26171515 0.84563482 diff --git a/static/data/structures/QUEST5/aza-naphthalene.xyz b/static/data/structures/QUEST5/aza-naphthalene.xyz index da5e732d..1dfac7f6 100644 --- a/static/data/structures/QUEST5/aza-naphthalene.xyz +++ b/static/data/structures/QUEST5/aza-naphthalene.xyz @@ -1,5 +1,5 @@ 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 2.25666080 0.70974464 0.00000000 diff --git a/static/data/structures/QUEST5/benzoquinone.xyz b/static/data/structures/QUEST5/benzoquinone.xyz index eb5cd61e..7bd76580 100644 --- a/static/data/structures/QUEST5/benzoquinone.xyz +++ b/static/data/structures/QUEST5/benzoquinone.xyz @@ -1,5 +1,5 @@ 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 0.67018012 1.26325165 0.00000000 diff --git a/static/data/structures/QUEST5/cyclopentadienethione.xyz b/static/data/structures/QUEST5/cyclopentadienethione.xyz index db3d5ec4..e5ba2dbd 100644 --- a/static/data/structures/QUEST5/cyclopentadienethione.xyz +++ b/static/data/structures/QUEST5/cyclopentadienethione.xyz @@ -1,5 +1,5 @@ 10 -^1A_1,CC3,aug-cc-pVTZ +Cyclopentadienethione,^1A_1,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 0.28955986 C 0.00000000 1.18215089 -0.59082034 C 0.00000000 -1.18215089 -0.59082034 diff --git a/static/data/structures/QUEST5/cyclopentadienone.xyz b/static/data/structures/QUEST5/cyclopentadienone.xyz index 11ec8af7..3087ae49 100644 --- a/static/data/structures/QUEST5/cyclopentadienone.xyz +++ b/static/data/structures/QUEST5/cyclopentadienone.xyz @@ -1,5 +1,5 @@ 10 -^1A_1,CC3,aug-cc-pVTZ +Cyclopentadienone,^1A_1,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 0.76853878 C 0.00000000 1.19974276 -0.13448057 C 0.00000000 -1.19974276 -0.13448057 diff --git a/static/data/structures/QUEST5/hexatriene.xyz b/static/data/structures/QUEST5/hexatriene.xyz index 1f268d0e..14016855 100644 --- a/static/data/structures/QUEST5/hexatriene.xyz +++ b/static/data/structures/QUEST5/hexatriene.xyz @@ -1,5 +1,5 @@ 14 -^1A_g,CC3,aug-cc-pVTZ +Hexatriene,^1A_g,CC3,aug-cc-pVTZ C 0.60339339 0.29949761 0.00000000 C -0.60339339 -0.29949761 0.00000000 C 1.86027300 -0.41756279 0.00000000 diff --git a/static/data/structures/QUEST5/maleimide.xyz b/static/data/structures/QUEST5/maleimide.xyz index 62321d23..c7f5c66f 100644 --- a/static/data/structures/QUEST5/maleimide.xyz +++ b/static/data/structures/QUEST5/maleimide.xyz @@ -1,5 +1,5 @@ 10 -^1A_1,CC3,aug-cc-pVTZ +Maleimide,^1A_1,CC3,aug-cc-pVTZ C 0.00000000 1.15016879 0.13317038 C 0.00000000 -1.15016879 0.13317038 C 0.00000000 0.66791856 -1.28160874 diff --git a/static/data/structures/QUEST5/naphthalene.xyz b/static/data/structures/QUEST5/naphthalene.xyz index 4be96cac..d3adf999 100644 --- a/static/data/structures/QUEST5/naphthalene.xyz +++ b/static/data/structures/QUEST5/naphthalene.xyz @@ -1,5 +1,5 @@ 18 -^1A_g,CC3/cc-pVTZ +Naphthalene,^1A_g,CC3/cc-pVTZ C 0.00000000 0.70909494 0.00000000 C 0.00000000 -0.70909494 0.00000000 C 1.23710973 1.39618950 0.00000000 diff --git a/static/data/structures/QUEST5/nitroxyl.xyz b/static/data/structures/QUEST5/nitroxyl.xyz index edfc1bd3..b910247d 100644 --- a/static/data/structures/QUEST5/nitroxyl.xyz +++ b/static/data/structures/QUEST5/nitroxyl.xyz @@ -1,5 +1,5 @@ 3 -^1A^\prime,CC3,aug-cc-pVTZ +Nitroxyl,^1A^\prime,CC3,aug-cc-pVTZ O 0.11165478 0.00000000 1.14017824 N -0.23694895 0.00000000 -0.01899356 H 0.62529418 0.00000000 -0.62118467 \ No newline at end of file diff --git a/static/data/structures/QUEST5/streptocyanine-c3.xyz b/static/data/structures/QUEST5/streptocyanine-c3.xyz index 84e6570b..0ea115f8 100644 --- a/static/data/structures/QUEST5/streptocyanine-c3.xyz +++ b/static/data/structures/QUEST5/streptocyanine-c3.xyz @@ -1,5 +1,5 @@ 12 -^1A_1,CC3,aug-cc-pVTZ +Streptocyanine-C3,^1A_1,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 0.34618316 C 0.00000000 1.18691749 -0.36461007 C 0.00000000 -1.18691749 -0.36461007 diff --git a/static/data/structures/QUEST5/streptocyanine-c5.xyz b/static/data/structures/QUEST5/streptocyanine-c5.xyz index f3bdfb14..f42bbdd6 100644 --- a/static/data/structures/QUEST5/streptocyanine-c5.xyz +++ b/static/data/structures/QUEST5/streptocyanine-c5.xyz @@ -1,5 +1,5 @@ 16 -^1A_1,CC3/cc-pVTZ +Streptocyanine-C5,^1A_1,CC3/cc-pVTZ C 0.00000000 0.00000000 0.24795892 C 0.00000000 1.23531029 -0.38408683 C 0.00000000 -1.23531029 -0.38408683 diff --git a/static/data/structures/QUEST5/thioacrolein.xyz b/static/data/structures/QUEST5/thioacrolein.xyz index b8ebaf32..a4d1e6c6 100644 --- a/static/data/structures/QUEST5/thioacrolein.xyz +++ b/static/data/structures/QUEST5/thioacrolein.xyz @@ -1,5 +1,5 @@ 8 -^1A^\prime,CC3,aug-cc-pVTZ +Thioacrolein,^1A^\prime,CC3,aug-cc-pVTZ C 2.26325482 0.00000000 -0.46737002 C 0.93372806 0.00000000 -0.65617151 C 0.00471961 0.00000000 0.45188177