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Fix excitations for carbon monoxide

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This commit is contained in:
Mickaël Véril 2020-01-19 17:03:43 +01:00
parent 43024a98a3
commit feea071247
23 changed files with 23 additions and 23 deletions
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2
static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.23 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.74 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.74 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.37 _ _ false

2
static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.46 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.63 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.63 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false

2
static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.69 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.69 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false

2
static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.46 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.46 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false

2
static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.46 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.46 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false

2
static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.85 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.42 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.57 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.57 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false

2
static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.91 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.47 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.64 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.64 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false

2
static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.74 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.35 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.48 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.48 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false

2
static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.34 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.46 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.46 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false

2
static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.34 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.46 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.46 _ _ false
1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false
1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false

2
static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.23 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.74 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.74 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.31 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.37 _ _ false

2
static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.9 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.46 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.63 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.63 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.3 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.48 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.31 _ _ false

2
static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.69 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.69 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.3 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.3 _ _ false

2
static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.17 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.75 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.75 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.34 _ _ false

2
static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.17 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.93 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.76 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.76 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.34 _ _ false

2
static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.07 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.72 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false

2
static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.18 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.77 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.77 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.3 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.43 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false

2
static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.07 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.69 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.69 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.3 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false

2
static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.08 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.54 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.74 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.74 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.3 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.42 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false

2
static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.16 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.76 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.76 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.46 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false

2
static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.11 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.7 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.7 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.49 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.29 _ _ false

2
static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.06 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.72 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.27 _ _ false

2
static/data/abs/carbon_monoxide_exp.dat
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@ -13,7 +13,7 @@
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.23 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.78 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.4 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.53 _ _ false
1 1 A_1 2 1 \Pi (\mathrm{R}) 11.53 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.32 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.51 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.36 _ _ false