From c54c55f6eb6305a94460b5dd3f4f912f0219b8aa Mon Sep 17 00:00:00 2001
From: Pierre-Francois Loos <pierrefrancois.loos@gmail.com>
Date: Mon, 23 Nov 2020 08:43:21 +0100
Subject: [PATCH] SI

---
 Manuscript/QUEST_WIREs.tex                    |  64 +++++++++---------
 Manuscript/SI/QUEST_geometries.tgz            | Bin 0 -> 11193 bytes
 .../SI/{data_wires.zip => SCI_extrap.zip}     | Bin
 3 files changed, 32 insertions(+), 32 deletions(-)
 create mode 100644 Manuscript/SI/QUEST_geometries.tgz
 rename Manuscript/SI/{data_wires.zip => SCI_extrap.zip} (100%)

diff --git a/Manuscript/QUEST_WIREs.tex b/Manuscript/QUEST_WIREs.tex
index e274dad..42de798 100644
--- a/Manuscript/QUEST_WIREs.tex
+++ b/Manuscript/QUEST_WIREs.tex
@@ -598,10 +598,10 @@ AVXZ stands for aug-cc-pVXZ.
 \endfoot
 \hline
 \endlastfoot
-1	&	Acetaldehyde	&	$^1A''  (n \ra \pi^*)$	&	V	&	91	&	0.	&	4.31	&	FCI/AVTZ	&	Y	\\
+1	&	Acetaldehyde	&	$^1A''  (n \ra \pi^*)$	&	V	&	91	&	0.000	&	4.31	&	FCI/AVTZ	&	Y	\\
 2	&		&	$^3A''  (n \ra \pi^*)$	&	V	&	97	&		&	3.97	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
 3	&	Acetone	&	$^1A_2   (n \ra \pi^*)$	&	V	&	91	&		&	4.47	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-4	&		&	$^1B_2   (n \ra 3s)$	&	R	&	90	&	0.	&	6.46	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+4	&		&	$^1B_2   (n \ra 3s)$	&	R	&	90	&	0.000	&	6.46	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
 5	&		&	$^1A_2   (n \ra 3p)$	&	R	&	90	&		&	7.47	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
 6	&		&	$^1A_1   (n \ra 3p)$	&	R	&	90	&	0.004	&	7.51	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
 7	&		&	$^1B_2   (n \ra 3p)$	&	R	&	91	&	0.029	&	7.62	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
@@ -614,9 +614,9 @@ AVXZ stands for aug-cc-pVXZ.
 14	&	                              	&	$^3\Sigma_u^-  (\pi \ra \pi^*)$	&	V	&	98	&		&	7.08	&	FCI/AVTZ	&	Y	\\
 15	&	                              	&	$^1A_u [F] (\pi \ra \pi^*)$	&	V	&	95	&		&	3.64	&	FCI/AVTZ	&	Y	\\
 16	&		&	$^1A_2 [F] (\pi \ra \pi^*)$	&	V	&	95	&		&	3.85	&	FCI/AVTZ	&	Y	\\
-17	&	Acrolein	&	$^1A''   (n \ra \pi^*)$	&	V	&	87	&	0.	&	3.78	&	FCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+17	&	Acrolein	&	$^1A''   (n \ra \pi^*)$	&	V	&	87	&	0.000	&	3.78	&	FCI/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
 18	&		&	$^1A'   (\pi \ra \pi^*)$	&	V	&	91	&	0.344	&	6.69	&	CCSDT/AVTZ	&	Y	\\
-19	&		&	$^1A''   (n \ra \pi^*)$	&	V	&	79	&	0.	&	6.72	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
+19	&		&	$^1A''   (n \ra \pi^*)$	&	V	&	79	&	0.000	&	6.72	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
 20	&		&	$^1A'   (n \ra 3s)$	&	R	&	89	&	0.109	&	7.08	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
 21	&		&	$^1A'   (\text{double})$	&	V	&	75	&	(\text{n.d.})	&	7.87	&	FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
 22	&		&	$^3A''   (n \ra \pi^*)$	&	V	&	97	&		&	3.51	&	FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
@@ -711,7 +711,7 @@ AVXZ stands for aug-cc-pVXZ.
 111	&		&	$^3\Delta   (\pi \ra \pi^*)$	&	V	&	98	&		&	5.21	&	CCSDT/AVTZ	&	Y	\\
 112	&		&	$^1A'' [F] (\pi \ra \pi^*)$	&	V	&	93	&	0.004	&	3.54	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
 113	&	Cyanoformaldehyde	&	$^1A''   (n \ra \pi^*)$	&	V	&	89	&	0.001	&	3.81	&	CCSDT/AVTZ	&	Y	\\
-114	&		&	$^1A''  (\pi \ra \pi^*)$	&	V	&	91	&	0.	&	6.46	&	CCSDT/AVTZ	&	Y	\\
+114	&		&	$^1A''  (\pi \ra \pi^*)$	&	V	&	91	&	0.000	&	6.46	&	CCSDT/AVTZ	&	Y	\\
 115	&		&	$^3A''   (n \ra \pi^*)$	&	V	&	97	&		&	3.44	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
 116	&		&	$^3A'    (\pi \ra \pi^*)$	&	V	&	98	&		&	5.01	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
 117	&	Cyanogen	&	$ ^1\Sigma_u^-   (\pi \ra \pi^*)$	&	V	&	94	&		&	6.39	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
@@ -730,7 +730,7 @@ AVXZ stands for aug-cc-pVXZ.
 130	&		&	$^3B_1   (\pi \ra 3p)$	&	R	&	97	&		&	6.36	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
 131	&	Cyclopentadienone	&	$^1A_2 (n \ra \pi^*)$	&	V	&	88	&		&	2.94	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
 132	&		&	$^1B_2 (\pi \ra \pi^*)$	&	V	&	91	&	0.004	&	3.58	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-133	&		&	$^1B_1 (\text{double})$	&	V	&	3	&	0.	&	5.02	&	NEVPT2/AVTZ	&	N	\\
+133	&		&	$^1B_1 (\text{double})$	&	V	&	3	&	0.000	&	5.02	&	NEVPT2/AVTZ	&	N	\\
 134	&		&	$^1A_1 (\text{double})$	&	V	&	49	&	0.131	&	6.00	&	NEVPT2/AVTZ	&	N	\\
 135	&		&	$^1A_1 (\pi \ra \pi^*)$	&	V	&	73	&	0.090	&	6.09	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	N	\\
 136	&		&	$^3B_2 (\pi \ra \pi^*)$	&	V	&	98	&		&	2.29	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
@@ -738,8 +738,8 @@ AVXZ stands for aug-cc-pVXZ.
 138	&		&	$^3A_1 (\pi \ra \pi^*)$	&	V	&	98	&		&	4.19	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
 139	&		&	$^3B_1 (\text{double})$	&	V	&	10	&		&	4.91	&	NEVPT2/AVTZ	&	N	\\
 140	&	Cyclopentadienethione	&	$^1A_2 (n \ra \pi^*)$	&	V	&	87	&		&	1.70	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-141	&		&	$^1B_2 (\pi \ra \pi^*)$	&	V	&	85	&	0.	&	2.63	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-142	&		&	$^1B_1 (\text{double})$	&	V	&	1	&	0.	&	3.16	&	NEVPT2/AVTZ	&	N	\\
+141	&		&	$^1B_2 (\pi \ra \pi^*)$	&	V	&	85	&	0.000	&	2.63	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+142	&		&	$^1B_1 (\text{double})$	&	V	&	1	&	0.000	&	3.16	&	NEVPT2/AVTZ	&	N	\\
 143	&		&	$^1A_1 (\pi \ra \pi^*)$	&	V	&	89	&	0.378	&	4.96	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
 144	&		&	$^1A_1 (\text{double})$	&	V	&	51	&	0.003	&	5.43	&	NEVPT2/AVTZ	&	N	\\
 145	&		&	$^3A_2 (n \ra \pi^*)$	&	V	&	97	&		&	1.47	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
@@ -750,7 +750,7 @@ AVXZ stands for aug-cc-pVXZ.
 150	&	                              	&	$^1B_2   (\pi \ra \pi^*)$	&	V	&	95	&	0.071	&	6.79	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
 151	&	                              	&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.38	&	FCI/AVTZ	&	Y	\\
 152	&	                              	&	$^3B_1   (\sigma \ra \pi^*)$	&	V	&	98	&		&	6.45	&	FCI/AVTZ	&	Y	\\
-153	&	Cyclopropenone	&	$^1B_1   (n \ra \pi^*)$	&	V	&	87	&	0.	&	4.26	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+153	&	Cyclopropenone	&	$^1B_1   (n \ra \pi^*)$	&	V	&	87	&	0.000	&	4.26	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
 154	&		&	$^1A_2   (n \ra \pi^*)$	&	V	&	91	&		&	5.55	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
 155	&		&	$^1B_2    (n \ra 3s)$	&	R	&	90	&	0.003	&	6.34	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
 156	&		&	$^1B_2    (\pi \ra \pi^*)$	&	V	&	86	&	0.047	&	6.54	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
@@ -762,7 +762,7 @@ AVXZ stands for aug-cc-pVXZ.
 162	&		&	$^3A_2   (n \ra \pi^*)$	&	V	&	97	&		&	5.35	&	CCSDT/AVTZ	&	Y	\\
 163	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	98	&		&	6.79	&	CCSDT/AVTZ	&	Y	\\
 164	&	Cyclopropenethione	&	$^1A_2   (n \ra \pi^*)$	&	V	&	89	&		&	3.41	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-165	&		&	$^1B_1    (n \ra \pi^*)$	&	V	&	84	&	0.	&	3.45	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+165	&		&	$^1B_1    (n \ra \pi^*)$	&	V	&	84	&	0.000	&	3.45	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
 166	&		&	$^1B_2    (\pi \ra \pi^*)$	&	V	&	83	&	0.007	&	4.60	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
 167	&		&	$^1B_2    (n \ra 3s)$	&	R	&	91	&	0.048	&	5.34	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
 168	&		&	$^1A_1   (\pi \ra \pi^*)$	&	V	&	89	&	0.228	&	5.46	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
@@ -777,7 +777,7 @@ AVXZ stands for aug-cc-pVXZ.
 177	&		&	$^3\Delta_u   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.78	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
 178	&	Diazirine	&	$^1B_1    (n \ra \pi^*)$	&	V	&	92	&	0.002	&	4.09	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
 179	&		&	$^1B_2    (\sigma \ra \pi^*)$	&	V	&	90	&		&	7.27	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-180	&		&	$^1A_2   (n \ra 3s)$	&	R	&	93	&	0.	&	7.44	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+180	&		&	$^1A_2   (n \ra 3s)$	&	R	&	93	&	0.000	&	7.44	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
 181	&		&	$^1A_1   (n \ra 3p)$	&	R	&	93	&	0.132	&	8.03	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
 182	&		&	$^3B_1   (n \ra \pi^*)$	&	V	&	98	&		&	3.49	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
 183	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	98	&		&	5.06	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
@@ -790,7 +790,7 @@ AVXZ stands for aug-cc-pVXZ.
 190	&	                              	&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.05	&	FCI/AVTZ	&	Y	\\
 191	&	                              	&	$^3B_1   (\pi \ra 3s) $	&	R	&	98	&		&	5.35	&	FCI/AVTZ	&	Y	\\
 192	&	                              	&	$^3A_1   (\pi \ra 3p)$	&	R	&	98	&		&	6.82	&	FCI/AVTZ	&	Y	\\
-193	&	                              	&	$^1A'' [F] (\pi \ra \pi^*)$	&	V	&	87	&	0.	&	0.71	&	FCI/AVTZ	&	Y	\\
+193	&	                              	&	$^1A'' [F] (\pi \ra \pi^*)$	&	V	&	87	&	0.000	&	0.71	&	FCI/AVTZ	&	Y	\\
 194	&	Difluorodiazirine	&	$^1B_1 (n \ra \pi^*)$	&	V	&	93	&	0.002	&	3.74	&	CCSDT/AVTZ	&	Y	\\
 195	&		&	$^1A_2 (\pi \ra \pi^*)$	&	V	&	91	&		&	7.00	&	CCSDT/AVTZ	&	Y	\\
 196	&		&	$^1B_2 (\pi \ra \pi^*)$	&	V	&	93	&	0.026	&	8.52	&	CCSDT/AVTZ	&	Y	\\
@@ -799,11 +799,11 @@ AVXZ stands for aug-cc-pVXZ.
 199	&		&	$^3A_2 (\pi \ra \pi^*)$	&	V	&	98	&		&	5.80	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
 200	&	Dinitrogen 	&	$^1\Pi_g    (n \ra \pi^*)$	&	V	&	92	&		&	9.34	&	FCI/AVTZ	&	Y	\\
 201	&	                              	&	$^1\Sigma_u^- (\pi \ra \pi^*)$	&	V	&	97	&		&	9.88	&	FCI/AVTZ	&	Y	\\
-202	&	                              	&	$^1\Delta_u   (\pi \ra \pi^*)$	&	V	&	95	&	0.	&	10.29	&	FCI/AVTZ	&	Y	\\
+202	&	                              	&	$^1\Delta_u   (\pi \ra \pi^*)$	&	V	&	95	&	0.000	&	10.29	&	FCI/AVTZ	&	Y	\\
 203	&	                              	&	$^1\Sigma_g^+ (\text{n.d.})$	&	R	&	92	&		&	12.98	&	FCI/AVTZ	&	Y	\\
 204	&	                              	&	$^1\Pi_u    (\text{n.d.})$	&	R	&	82	&	0.458	&	13.03	&	FCI/AVTZ	&	Y	\\
 205	&	                              	&	$^1\Sigma_u^+ (\text{n.d.})$	&	R	&	92	&	0.296	&	13.09	&	FCI/AVTZ	&	Y	\\
-206	&	                              	&	$^1\Pi_u   (\text{n.d.})$	&	R	&	87	&	0.	&	13.46	&	FCI/AVTZ	&	Y	\\
+206	&	                              	&	$^1\Pi_u   (\text{n.d.})$	&	R	&	87	&	0.000	&	13.46	&	FCI/AVTZ	&	Y	\\
 207	&	                              	&	$^3\Sigma_u^+  (\pi \ra \pi^*)$	&	V	&	99	&		&	7.70	&	FCI/AVTZ	&	Y	\\
 208	&	                              	&	$^3\Pi_g   (n \ra \pi^*)$	&	V	&	98	&		&	8.01	&	FCI/AVTZ	&	Y	\\
 209	&	                              	&	$^3\Delta_u   (\pi \ra \pi^*)$	&	V	&	99	&		&	8.87	&	FCI/AVTZ	&	Y	\\
@@ -829,8 +829,8 @@ AVXZ stands for aug-cc-pVXZ.
 229	&	                              	&	$^3B_2   (n \ra 3p)$	&	R	&	97	&		&	7.94	&	FCI/AVTZ	&	Y	\\
 230	&	                              	&	$^3A_1   (n \ra 3p)$	&	R	&	97	&		&	8.10	&	FCI/AVTZ	&	Y	\\
 231	&	                              	&	$^3B_1   (\text{n.d.})$	&	R	&	97	&		&	8.42	&	FCI/AVTZ	&	Y	\\
-232	&	                              	&	$^1A^" [F] (n \ra \pi^*)$	&	V	&	87	&	0.	&	2.80	&	FCI/AVTZ	&	Y	\\
-233	&	Formamide 	&	$^1A''   (n \ra \pi^*)$	&	V	&	90	&	0.	&	5.65	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+232	&	                              	&	$^1A^" [F] (n \ra \pi^*)$	&	V	&	87	&	0.000	&	2.80	&	FCI/AVTZ	&	Y	\\
+233	&	Formamide 	&	$^1A''   (n \ra \pi^*)$	&	V	&	90	&	0.000	&	5.65	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
 234	&		&	$^1A'    (n \ra 3s)$	&	R	&	88	&	0.001	&	6.77	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	N	\\
 235	&		&	$^1A'    (n \ra 3p)$	&	R	&	89	&	0.111	&	7.38	&	CCSDT/AVTZ	&	N	\\
 236	&		&	$^1A'    (\pi \ra \pi^*)$	&	V	&	89	&	0.251	&	7.63	&	FCI/AVTZ	&	N	\\
@@ -840,7 +840,7 @@ AVXZ stands for aug-cc-pVXZ.
 240	&		&	$^3A" (n \ra \pi^*)$	&	V	&	98	&	0.001	&	5.63	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
 241	&	Furan	&	$^1A_2   (\pi \ra 3s)$	&	R	&	93	&		&	6.09	&	CCSDT/AVTZ	&	Y	\\
 242	&		&	$^1B_2   (\pi \ra \pi^*)$	&	V	&	93	&	0.163	&	6.37	&	CCSDT/AVTZ	&	Y	\\
-243	&		&	$^1A_1    (\pi \ra \pi^*)$	&	V	&	92	&	0.	&	6.56	&	CCSDT/AVTZ	&	Y	\\
+243	&		&	$^1A_1    (\pi \ra \pi^*)$	&	V	&	92	&	0.000	&	6.56	&	CCSDT/AVTZ	&	Y	\\
 244	&		&	$^1B_1    (\pi \ra 3p)$	&	R	&	93	&	0.038	&	6.64	&	CCSDT/AVTZ	&	Y	\\
 245	&		&	$^1A_2    (\pi \ra 3p)$	&	R	&	93	&		&	6.81	&	CCSDT/AVTZ	&	Y	\\
 246	&		&	$^1B_2   (\pi \ra 3p)$	&	R	&	93	&	0.007	&	7.24	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
@@ -848,9 +848,9 @@ AVXZ stands for aug-cc-pVXZ.
 248	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	98	&		&	5.46	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
 249	&		&	$^3A_2   (\pi \ra 3s)$	&	R	&	97	&		&	6.02	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
 250	&		&	$^3B_1   (\pi \ra 3p)$	&	R	&	97	&		&	6.59	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-251	&	Glyoxal	&	$^1A_u   (n \ra \pi^*)$	&	V	&	91	&	0.	&	2.88	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
+251	&	Glyoxal	&	$^1A_u   (n \ra \pi^*)$	&	V	&	91	&	0.000	&	2.88	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
 252	&		&	$^1B_g   (n \ra \pi^*)$	&	V	&	88	&		&	4.24	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
-253	&		&	$^1A_g (\text{double})$	&	V	&	0	&	0.	&	5.61	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+253	&		&	$^1A_g (\text{double})$	&	V	&	0	&	0.000	&	5.61	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
 254	&		&	$^1B_g    (n \ra \pi^*)$	&	V	&	83	&		&	6.57	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
 255	&		&	$^1B_u    (n \ra 3p)$	&	R	&	91	&	0.095	&	7.71	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
 256	&		&	$^3A_u   (n \ra \pi^*)$	&	V	&	97	&		&	2.49	&	CCSDT/AVTZ	&	Y	\\
@@ -896,8 +896,8 @@ AVXZ stands for aug-cc-pVXZ.
 296	&	                              	&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	98	&		&	5.61	&	FCI/AVTZ	&	Y	\\
 297	&	                              	&	$^3B_1   (n \ra 3p)$	&	R	&	98	&		&	5.79	&	FCI/AVTZ	&	Y	\\
 298	&	                              	&	$^3A_2   (\pi \ra 3p)$	&	R	&	94	&		&	7.12	&	FCI/AVTZ	&	Y	\\
-299	&	                              	&	$^1A^" [F]  (\pi \ra \pi^*)$	&	V	&	87	&	0.	&	1.00	&	FCI/AVTZ	&	Y	\\
-300	&	Maleimide	&	$^1B_1    (n \ra \pi^*)$	&	V	&	87	&	0.	&	3.80	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
+299	&	                              	&	$^1A^" [F]  (\pi \ra \pi^*)$	&	V	&	87	&	0.000	&	1.00	&	FCI/AVTZ	&	Y	\\
+300	&	Maleimide	&	$^1B_1    (n \ra \pi^*)$	&	V	&	87	&	0.000	&	3.80	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
 301	&		&	$^1A_2 (n \ra \pi^*)$	&	V	&	85	&		&	4.52	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
 302	&		&	$^1B_2    (\pi \ra \pi^*)$	&	V	&	88	&	0.025	&	4.89	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
 303	&		&	$^1B_2    (\pi \ra \pi^*)$	&	V	&	89	&	0.373	&	6.21	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
@@ -914,7 +914,7 @@ AVXZ stands for aug-cc-pVXZ.
 314	&		&	$^1A_1  (\pi \ra \pi^*)$	&	V	&	92	&	0.224	&	6.12	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	N	\\
 315	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	97	&		&	3.49	&	CCSDT/AVTZ	&	Y	\\
 316	&		&	$^3A_1  (\pi \ra \pi^*)$	&	V	&	98	&		&	4.74	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-317	&	Naphthalene	&	$^1B_{3u}    (\pi \ra \pi^*)$	&	V	&	85	&	0.	&	4.27	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
+317	&	Naphthalene	&	$^1B_{3u}    (\pi \ra \pi^*)$	&	V	&	85	&	0.000	&	4.27	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
 318	&		&	$^1B_{2u}    (\pi \ra \pi^*)$	&	V	&	90	&	0.067	&	4.90	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
 319	&		&	$^1A_u (\pi \ra 3s)$	&	R	&	92	&		&	5.65	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
 320	&		&	$^1B_{1g}    (\pi \ra \pi^*)$	&	V	&	84	&		&	5.84	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
@@ -934,14 +934,14 @@ AVXZ stands for aug-cc-pVXZ.
 334	&		&	$^3A_g (\pi \ra \pi^*)$	&	V	&	97	&		&	5.49	&	CC3/AVTZ	&	N	\\
 335	&		&	$^3B_{1g}    (\pi \ra \pi^*)$	&	V	&	95	&		&	6.17	&	CC3/AVTZ	&	N	\\
 336	&		&	$^3A_g (\pi \ra \pi^*)$	&	V	&	95	&		&	6.39	&	CC3/AVTZ	&	N	\\
-337	&	Nitrosomethane 	&	$^1A''    (n \ra \pi^*)$	&	V	&	93	&	0.	&	1.96	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-338	&		&	$^1A'    (\text{double})$	&	V	&	2	&	0.	&	4.76	&	FCI/AVTZ	&	Y	\\
+337	&	Nitrosomethane 	&	$^1A''    (n \ra \pi^*)$	&	V	&	93	&	0.000	&	1.96	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+338	&		&	$^1A'    (\text{double})$	&	V	&	2	&	0.000	&	4.76	&	FCI/AVTZ	&	Y	\\
 339	&	                              	&	$^1A'    (\text{n.d.})$	&	R	&	90	&	0.006	&	6.29	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
 340	&	                              	&	$^3A''    (n \ra \pi^*)$	&	V	&	98	&		&	1.16	&	FCI/AVTZ	&	Y	\\
 341	&	                              	&	$^3A'    (\pi \ra \pi^*)$	&	V	&	98	&		&	5.60	&	FCI/AVTZ	&	Y	\\
-342	&	                              	&	$^1A''  [F] (n \ra \pi^*)$	&	V	&	92	&	0.	&	1.67	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
-343	&	Nitroxyl (HNO)	&	$^1A''    (n \ra \pi^*)$	&	V	&	93	&	0.	&	1.74	&	FCI/AVTZ	&	Y	\\
-344	&		&	$^1A'    (\text{double})$	&	V	&	0	&	0.	&	4.33	&	FCI/AVTZ	&	Y	\\
+342	&	                              	&	$^1A''  [F] (n \ra \pi^*)$	&	V	&	92	&	0.000	&	1.67	&	FCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
+343	&	Nitroxyl (HNO)	&	$^1A''    (n \ra \pi^*)$	&	V	&	93	&	0.000	&	1.74	&	FCI/AVTZ	&	Y	\\
+344	&		&	$^1A'    (\text{double})$	&	V	&	0	&	0.000	&	4.33	&	FCI/AVTZ	&	Y	\\
 345	&		&	$^1A'    (\text{n.d.})$	&	R	&	92	&	0.038	&	6.27	&	CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ]	&	Y	\\
 346	&		&	$^3A''    (n \ra \pi^*)$	&	V	&	99	&		&	0.88	&	FCI/AVTZ	&	Y	\\
 347	&		&	$^3A'    (\pi \ra \pi^*)$	&	V	&	98	&		&	5.61	&	FCI/AVTZ	&	Y	\\
@@ -949,8 +949,8 @@ AVXZ stands for aug-cc-pVXZ.
 349	&		&	$^1A_g (\pi \ra \pi^*)$	&	V	&	63	&		&	4.90	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	N	\\
 350	&		&	$^3B_u (\pi \ra \pi^*)$	&	V	&	97	&		&	2.36	&	CC3/AVTZ	&	N	\\
 351	&		&	$^3A_g (\pi \ra \pi^*)$	&	V	&	98	&		&	3.73	&	CC3/AVTZ	&	N	\\
-352	&	Propynal	&	$ ^1A''   (n \ra \pi^*)$	&	V	&	89	&	0.	&	3.80	&	CCSDT/AVTZ	&	Y	\\
-353	&		&	$^1A''   (\pi \ra \pi^*)$	&	V	&	92	&	0.	&	5.54	&	CCSDT/AVTZ	&	Y	\\
+352	&	Propynal	&	$ ^1A''   (n \ra \pi^*)$	&	V	&	89	&	0.000	&	3.80	&	CCSDT/AVTZ	&	Y	\\
+353	&		&	$^1A''   (\pi \ra \pi^*)$	&	V	&	92	&	0.000	&	5.54	&	CCSDT/AVTZ	&	Y	\\
 354	&		&	$^3A''   (n \ra \pi^*)$	&	V	&	97	&		&	3.47	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
 355	&		&	$^3A'   (\pi \ra \pi^*)$	&	V	&	98	&		&	4.47	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
 356	&	Pyrazine	&	$^1B_{3u}    (n \ra \pi^*)$	&	V	&	90	&	0.006	&	4.15	&	CCSDT/AVTZ	&	Y	\\
@@ -1055,7 +1055,7 @@ AVXZ stands for aug-cc-pVXZ.
 455	&		&	$^1A_1    (n \ra 3p)$	&	R	&	91	&	0.023	&	6.61	&	CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)]	&	Y	\\
 456	&		&	$^3A_2   (n \ra \pi^*)$	&	V	&	97	&		&	2.33	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
 457	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	98	&		&	3.45	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-458	&	Thioacrolein	&	$^1A''    (n \ra \pi^*)$	&	V	&	86	&	0.	&	2.11	&	CCSDT/AVTZ	&	Y	\\
+458	&	Thioacrolein	&	$^1A''    (n \ra \pi^*)$	&	V	&	86	&	0.000	&	2.11	&	CCSDT/AVTZ	&	Y	\\
 459	&		&	$^3A''    (n \ra \pi^*)$	&	V	&	96	&		&	1.91	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
 460	&	Thioformaldehyde 	&	$^1A_2    (n \ra \pi^*)$	&	V	&	89	&		&	2.22	&	FCI/AVTZ	&	Y	\\
 461	&	                              	&	$^1B_2    (n \ra 3s)$	&	R	&	92	&	0.012	&	5.96	&	FCI/AVTZ	&	Y	\\
@@ -1069,14 +1069,14 @@ AVXZ stands for aug-cc-pVXZ.
 469	&		&	$^1A_2   (\pi \ra 3s)$	&	R	&	92	&		&	6.14	&	CCSDT/AVTZ	&	Y	\\
 470	&		&	$^1B_1   (\pi \ra 3p)$	&	R	&	90	&	0.010	&	6.14	&	CCSDT/AVTZ	&	Y	\\
 471	&		&	$^1A_2   (\pi \ra 3p)$	&	R	&	91	&		&	6.21	&	CCSDT/AVTZ	&	Y	\\
-472	&		&	$^1B_1    (\pi \ra 3s)$	&	R	&	92	&	0.	&	6.49	&	CCSDT/AVTZ	&	Y	\\
+472	&		&	$^1B_1    (\pi \ra 3s)$	&	R	&	92	&	0.000	&	6.49	&	CCSDT/AVTZ	&	Y	\\
 473	&		&	$^1B_2    (\pi \ra 3p)$	&	R	&	92	&	0.082	&	7.29	&	CCSDT/AVTZ	&	Y	\\
 474	&		&	$^1A_1   (\pi \ra \pi^*)$	&	V	&	86	&	0.314	&	7.31	&	CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	N	\\
 475	&		&	$^3B_2   (\pi \ra \pi^*)$	&	V	&	98	&		&	3.97	&	FCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)]	&	Y	\\
 476	&		&	$^3A_1   (\pi \ra \pi^*)$	&	V	&	97	&		&	4.76	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
 477	&		&	$^3B_1   (\pi \ra 3p)$	&	R	&	96	&		&	5.93	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
 478	&		&	$^3A_2   (\pi \ra 3s)$	&	R	&	97	&		&	6.08	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
-479	&	Thiopropynal	&	$^1A''    (n \ra \pi^*)$	&	V	&	87	&	0.	&	2.03	&	CCSDT/AVTZ	&	Y	\\
+479	&	Thiopropynal	&	$^1A''    (n \ra \pi^*)$	&	V	&	87	&	0.000	&	2.03	&	CCSDT/AVTZ	&	Y	\\
 480	&		&	$^3A''     (n \ra \pi^*)$	&	V	&	97	&		&	1.80	&	CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ]	&	Y	\\
 481	&	Triazine	&	$^1A_1''   (n \ra \pi^*)$	&	V	&	88	&		&	4.72	&	CCSDT/AVTZ	&	Y	\\
 482	&		&	$^1A_2''   (n \ra \pi^*)$	&	V	&	88	&	0.014	&	4.75	&	CCSDT/AVTZ	&	Y	\\
diff --git a/Manuscript/SI/QUEST_geometries.tgz b/Manuscript/SI/QUEST_geometries.tgz
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diff --git a/Manuscript/SI/data_wires.zip b/Manuscript/SI/SCI_extrap.zip
similarity index 100%
rename from Manuscript/SI/data_wires.zip
rename to Manuscript/SI/SCI_extrap.zip