diff --git a/static/data/structures/10/1021/acs/jctc/0c00227/BeF.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/BeF.xyz new file mode 100644 index 00000000..6243b44e --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/BeF.xyz @@ -0,0 +1,4 @@ +2 +^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/10/1021/acs/jctc/0c00227/allyl.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/allyl.xyz new file mode 100644 index 00000000..37909628 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/allyl.xyz @@ -0,0 +1,10 @@ +8 +^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 +H 0.00000000 0.00000000 1.52163355 +H 0.00000000 2.14865500 0.34693155 +H 0.00000000 -2.14865500 0.34693155 +H 0.00000000 1.27563400 -1.28433045 +H 0.00000000 -1.27563400 -1.28433045 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/0c00227/beh.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/beh.xyz new file mode 100644 index 00000000..bc5b83f9 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/beh.xyz @@ -0,0 +1,4 @@ +2 +^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/10/1021/acs/jctc/0c00227/bh2.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/bh2.xyz new file mode 100644 index 00000000..6b580843 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/bh2.xyz @@ -0,0 +1,5 @@ +3 +^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/10/1021/acs/jctc/0c00227/carbonylfluoride.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/carbonylfluoride.xyz new file mode 100644 index 00000000..8b5a83cb --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/carbonylfluoride.xyz @@ -0,0 +1,6 @@ +4 +^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 +F 0.00000000 -1.05970360 0.61386164 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/0c00227/ccl2.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/ccl2.xyz new file mode 100644 index 00000000..95f16b7f --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/ccl2.xyz @@ -0,0 +1,5 @@ +3 +^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/10/1021/acs/jctc/0c00227/cclf.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/cclf.xyz new file mode 100644 index 00000000..28d0dc3f --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/cclf.xyz @@ -0,0 +1,5 @@ +3 +^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/10/1021/acs/jctc/0c00227/cf2.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/cf2.xyz new file mode 100644 index 00000000..9fde6c13 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/cf2.xyz @@ -0,0 +1,5 @@ +3 +^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/10/1021/acs/jctc/0c00227/ch.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/ch.xyz new file mode 100644 index 00000000..14369cc7 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/ch.xyz @@ -0,0 +1,4 @@ +2 +^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/10/1021/acs/jctc/0c00227/ch3.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/ch3.xyz new file mode 100644 index 00000000..bd6174f5 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/ch3.xyz @@ -0,0 +1,6 @@ +4 +^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 +H 0.00000000 -0.93205000 -0.53811900 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/0c00227/cn.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/cn.xyz new file mode 100644 index 00000000..a3f84dc9 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/cn.xyz @@ -0,0 +1,4 @@ +2 +^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/10/1021/acs/jctc/0c00227/cno.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/cno.xyz new file mode 100644 index 00000000..d3ca1e2a --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/cno.xyz @@ -0,0 +1,5 @@ +3 +^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/10/1021/acs/jctc/0c00227/co+.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/co+.xyz new file mode 100644 index 00000000..48f96dc1 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/co+.xyz @@ -0,0 +1,4 @@ +2 +^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/10/1021/acs/jctc/0c00227/con.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/con.xyz new file mode 100644 index 00000000..2bbeeb9a --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/con.xyz @@ -0,0 +1,5 @@ +3 +,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/10/1021/acs/jctc/0c00227/difluorodiazirine.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/difluorodiazirine.xyz new file mode 100644 index 00000000..5f9bf4e7 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/difluorodiazirine.xyz @@ -0,0 +1,7 @@ +5 +^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 +N 0.63703539 0.00000000 1.16718935 +N -0.63703539 0.00000000 1.16718935 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/0c00227/f2bo.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/f2bo.xyz new file mode 100644 index 00000000..7c5fb20e --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/f2bo.xyz @@ -0,0 +1,6 @@ +4 +^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 +F 0.00000000 -1.14531900 -0.60266944 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/0c00227/f2bs.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/f2bs.xyz new file mode 100644 index 00000000..19672ad4 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/f2bs.xyz @@ -0,0 +1,6 @@ +4 +^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 +F 0.00000000 -1.13333500 -1.06571186 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/0c00227/formylfluoride.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/formylfluoride.xyz new file mode 100644 index 00000000..e1b9cc59 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/formylfluoride.xyz @@ -0,0 +1,6 @@ +4 +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 +F -0.97395764 0.00000000 -0.52586324 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/0c00227/h2bo.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/h2bo.xyz new file mode 100644 index 00000000..04700753 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/h2bo.xyz @@ -0,0 +1,6 @@ +4 +^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 +H 0.00000000 -1.04973300 -1.25364516 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/0c00227/h2po.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/h2po.xyz new file mode 100644 index 00000000..ebcb7061 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/h2po.xyz @@ -0,0 +1,6 @@ +4 +^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 +H -1.10122600 1.08986752 0.57463978 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/0c00227/h2ps.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/h2ps.xyz new file mode 100644 index 00000000..4111a95d --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/h2ps.xyz @@ -0,0 +1,6 @@ +4 +^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 +H -1.07826500 1.46018038 0.70055526 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/0c00227/hccl.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/hccl.xyz new file mode 100644 index 00000000..abf77034 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/hccl.xyz @@ -0,0 +1,5 @@ +3 +^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/10/1021/acs/jctc/0c00227/hcf.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/hcf.xyz new file mode 100644 index 00000000..47dc4122 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/hcf.xyz @@ -0,0 +1,5 @@ +3 +^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/10/1021/acs/jctc/0c00227/hco.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/hco.xyz new file mode 100644 index 00000000..d33fce96 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/hco.xyz @@ -0,0 +1,5 @@ +3 +^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/10/1021/acs/jctc/0c00227/hcp.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/hcp.xyz new file mode 100644 index 00000000..4da29e7a --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/hcp.xyz @@ -0,0 +1,5 @@ +3 +^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/10/1021/acs/jctc/0c00227/hoc.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/hoc.xyz new file mode 100644 index 00000000..c39d394c --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/hoc.xyz @@ -0,0 +1,5 @@ +3 +^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/10/1021/acs/jctc/0c00227/hpo.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/hpo.xyz new file mode 100644 index 00000000..cc33e522 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/hpo.xyz @@ -0,0 +1,5 @@ +3 +^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/10/1021/acs/jctc/0c00227/hps.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/hps.xyz new file mode 100644 index 00000000..bf63c356 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/hps.xyz @@ -0,0 +1,5 @@ +3 +^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/10/1021/acs/jctc/0c00227/hsif.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/hsif.xyz new file mode 100644 index 00000000..dbe29adf --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/hsif.xyz @@ -0,0 +1,5 @@ +3 +^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/10/1021/acs/jctc/0c00227/nco.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/nco.xyz new file mode 100644 index 00000000..935e5f0b --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/nco.xyz @@ -0,0 +1,5 @@ +3 +^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/10/1021/acs/jctc/0c00227/nh2.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/nh2.xyz new file mode 100644 index 00000000..ea60d101 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/nh2.xyz @@ -0,0 +1,5 @@ +3 +^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/10/1021/acs/jctc/0c00227/nitromethyl.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/nitromethyl.xyz new file mode 100644 index 00000000..08cafef0 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/nitromethyl.xyz @@ -0,0 +1,8 @@ +6 +^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 +O 0.00000000 1.09389200 0.60907358 +H 0.00000000 0.96128400 -1.84479843 +H 0.00000000 -0.96128400 -1.84479843 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/0c00227/no.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/no.xyz new file mode 100644 index 00000000..8807cec5 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/no.xyz @@ -0,0 +1,4 @@ +2 +^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/10/1021/acs/jctc/0c00227/oh.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/oh.xyz new file mode 100644 index 00000000..0625ff39 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/oh.xyz @@ -0,0 +1,4 @@ +2 +^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/10/1021/acs/jctc/0c00227/ph2.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/ph2.xyz new file mode 100644 index 00000000..e5d95ea8 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/ph2.xyz @@ -0,0 +1,5 @@ +3 +^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/10/1021/acs/jctc/0c00227/sicl2.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/sicl2.xyz new file mode 100644 index 00000000..641a850c --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/sicl2.xyz @@ -0,0 +1,5 @@ +3 +^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/10/1021/acs/jctc/0c00227/silylidene.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/silylidene.xyz new file mode 100644 index 00000000..bb07d454 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/silylidene.xyz @@ -0,0 +1,6 @@ +4 +^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 +H 0.00000000 -0.90452009 -1.70868401 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/0c00227/vinyl.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/vinyl.xyz new file mode 100644 index 00000000..708c9af6 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/vinyl.xyz @@ -0,0 +1,7 @@ +5 +^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 +H 0.00000000 1.10470574 -0.99484421 +H 0.00000000 -1.53624338 -0.57582160 \ No newline at end of file