From f66426453fda4601e1ed3e960fccd46cd4be0756 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Sun, 2 Feb 2020 18:45:19 +0100 Subject: [PATCH] Fix significative figures in datafiles --- static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat | 2 +- static/data/abs/ammonia_exp.dat | 2 +- static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat | 2 +- static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_monoxide_exp.dat | 2 +- static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopropene_exp.dat | 2 +- static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat | 2 +- static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat | 2 +- static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_exp.dat | 2 +- static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_exp.dat | 4 ++-- static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat | 6 +++--- static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_exp.dat | 2 +- static/data/abs/formamide_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/formamide_exp.dat | 2 +- static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat | 2 +- static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/water_CC3_aug-cc-pVQZ.dat | 2 +- static/data/abs/water_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/abs/water_CCSDT_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/water_CCSDT_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/water_exFCI_aug-cc-pVQZ.dat | 2 +- static/data/abs/water_exp.dat | 6 +++--- static/data/fluo/acetylene_CC3_aug-cc-pVDZ.dat | 2 +- static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat | 2 +- static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat | 2 +- static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat | 2 +- static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat | 2 +- static/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat | 2 +- static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat | 2 +- 73 files changed, 99 insertions(+), 99 deletions(-) diff --git a/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat index d152da18..98094794 100644 --- a/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.42 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.5 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.4 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.07 _ _ false diff --git a/static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat index 10c18824..022c0227 100644 --- a/static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.52 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.5 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.14 _ _ false diff --git a/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat index dd9b6321..d1a27442 100644 --- a/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.2 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.20 _ _ false 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.51 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.5 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.50 _ _ false 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.46 _ _ false 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.14 _ _ false diff --git a/static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat index 4ebb6446..6f9e2bb6 100644 --- a/static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.1 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.10 _ _ false 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.44 _ _ false 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.4 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.08 _ _ false diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat index d18cf74c..0cd3552d 100644 --- a/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.46 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.06 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.66 _ _ false - 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.4 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.40 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.18 _ _ false diff --git a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat index bc149f99..562dbf9f 100644 --- a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat @@ -10,4 +10,4 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.59 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.3 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.30 _ _ false diff --git a/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat index 5d133581..90e89573 100644 --- a/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.17 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.1 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.10 _ _ false 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.77 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false diff --git a/static/data/abs/ammonia_exp.dat b/static/data/abs/ammonia_exp.dat index 40fd7670..13a20b21 100644 --- a/static/data/abs/ammonia_exp.dat +++ b/static/data/abs/ammonia_exp.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.38 _ _ false - 1 1 A_1 1 1 E (n \rightarrow 3p) 7.9 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 7.90 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.14 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.02 _ _ true diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat index bb7c6123..ccdae0cc 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat @@ -11,10 +11,10 @@ 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.47 _ _ false 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.99 _ _ false 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 1 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.46 _ _ 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 \Pi (n \rightarrow \pi^\star) 6.30 _ _ 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 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.82 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat index 33717f00..b0b0b3d2 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat @@ -14,8 +14,8 @@ 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 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 \Pi (n \rightarrow \pi^\star) 6.30 _ _ 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 + 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.30 _ _ false 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.82 _ _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat index 93b24efe..4d39dc70 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat @@ -14,7 +14,7 @@ 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 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 \Pi (n \rightarrow \pi^\star) 6.30 _ _ 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 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat index 268fa7fc..897fd7cb 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat @@ -14,7 +14,7 @@ 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 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 \Pi (n \rightarrow \pi^\star) 6.30 _ _ 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 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.49 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat index d04ec938..5d15027d 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat @@ -14,7 +14,7 @@ 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 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 \Pi (n \rightarrow \pi^\star) 6.30 _ _ 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 - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.5 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.50 _ _ false diff --git a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat index 1ffb4e38..9d02f9f8 100644 --- a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.5 _ _ false + 1 1 A_1 1 1 \Pi (n \rightarrow \pi^\star) 8.50 _ _ false 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.99 _ _ false 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 2 1 \Pi (\mathrm{R}) 11.7 _ _ false + 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.70 _ _ 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 diff --git a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat index 3cdd3adb..feaaa6ba 100644 --- a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat @@ -17,5 +17,5 @@ 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 - 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.8 _ _ false + 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.80 _ _ false 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.47 _ _ false diff --git a/static/data/abs/carbon_monoxide_exp.dat b/static/data/abs/carbon_monoxide_exp.dat index f1dc7c7c..e8faf795 100644 --- a/static/data/abs/carbon_monoxide_exp.dat +++ b/static/data/abs/carbon_monoxide_exp.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.88 _ _ false 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 2 1 \Sigma^+ (\mathrm{R}) 11.40 _ _ 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 diff --git a/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat index 47ee53e6..33eade2c 100644 --- a/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat @@ -11,4 +11,4 @@ 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.68 _ _ false 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.73 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.4 _ _ false + 1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.40 _ _ false diff --git a/static/data/abs/cyclopropene_exp.dat b/static/data/abs/cyclopropene_exp.dat index 5c212490..fdffb7d8 100644 --- a/static/data/abs/cyclopropene_exp.dat +++ b/static/data/abs/cyclopropene_exp.dat @@ -9,5 +9,5 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.0 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.00 _ _ false 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.16 _ _ false diff --git a/static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat b/static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat index 15fc02a6..0db68b63 100644 --- a/static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.1 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.10 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.32 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.8 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.80 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.84 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.05 _ _ false 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.17 _ _ false diff --git a/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat index e9f8d0c5..bc3e2013 100644 --- a/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat @@ -14,4 +14,4 @@ 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.83 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.31 _ _ false - 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.8 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.80 _ _ false diff --git a/static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat index 0595963c..ad761620 100644 --- a/static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.1 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.10 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.35 _ _ false 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.82 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.84 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.04 _ _ false - 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.2 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.20 _ _ false 1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.83 _ _ false diff --git a/static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat index dbffd771..ad0283b9 100644 --- a/static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.14 _ _ false 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.54 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.9 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.90 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.8 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.05 _ _ false 1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.35 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat index 4ebfb4fa..543f915b 100644 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat @@ -11,7 +11,7 @@ 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.33 _ _ false 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.87 _ _ false 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.9 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.90 _ _ false 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat index a27d0e72..e76cbf74 100644 --- a/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat @@ -15,7 +15,7 @@ 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.13 _ _ false 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.7 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.75 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat index dff6db6c..8d6f8521 100644 --- a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat @@ -14,7 +14,7 @@ 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.09 _ _ false 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.7 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.02 _ _ false 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.66 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat index d29ca5a2..29d7da39 100644 --- a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat @@ -11,7 +11,7 @@ 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.44 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.2 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.20 _ _ false 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.13 _ _ false 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.59 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat index ded0b7f2..f27e8fb2 100644 --- a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.33 _ _ false 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.89 _ _ false - 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.3 _ _ false - 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.0 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.30 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.14 _ _ false 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.45 _ _ false diff --git a/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat index b0109234..49c4de6a 100644 --- a/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat @@ -15,7 +15,7 @@ 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.12 _ _ false 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.7 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.75 _ _ false diff --git a/static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat index 3917beb5..f1e98fba 100644 --- a/static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat @@ -15,7 +15,7 @@ 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.03 _ _ false 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.46 _ _ false - 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.7 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.01 _ _ false 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.66 _ _ false diff --git a/static/data/abs/dinitrogen_exp.dat b/static/data/abs/dinitrogen_exp.dat index c3318b42..9e993f16 100644 --- a/static/data/abs/dinitrogen_exp.dat +++ b/static/data/abs/dinitrogen_exp.dat @@ -13,7 +13,7 @@ 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.27 _ _ false 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.78 _ _ false 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 12.96 _ _ false - 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.1 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.10 _ _ false 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.75 _ _ false 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.88 _ _ false diff --git a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat index 9e0e5086..6950c5ba 100644 --- a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.3 _ _ false + 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.30 _ _ false 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat index 1b287274..4e27cc36 100644 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.31 _ _ false 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.0 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.55 _ _ false 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.16 _ _ false 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat index 91e7f75d..b35e3f8b 100644 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.4 _ _ false + 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.07 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false diff --git a/static/data/abs/ethylene_exp.dat b/static/data/abs/ethylene_exp.dat index 0d6d28e1..08117576 100644 --- a/static/data/abs/ethylene_exp.dat +++ b/static/data/abs/ethylene_exp.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.11 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.6 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.8 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.60 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.80 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 6.98 _ _ false 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.79 _ _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat index d1324732..95ee19e6 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.0 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.00 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.05 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.02 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.08 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat index ac3409da..c41a16b9 100644 --- a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.0 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.00 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.09 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.04 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.12 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.68 _ _ false - 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.3 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.30 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.54 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.95 _ _ false 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.86 _ _ false - 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.0 _ _ false + 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.00 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat index f106857a..e1b5d9f7 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -10,14 +10,14 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.99 _ _ false 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.04 _ _ false - 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.0 _ _ false + 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.00 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.07 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.63 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.29 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.08 _ _ false - 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.9 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.90 _ _ false 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.82 _ _ false 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 7.95 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.47 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat index f3a982a1..507c22af 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -18,6 +18,6 @@ 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.56 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.05 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.02 _ _ false - 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.9 _ _ false + 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.90 _ _ false 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.06 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.4 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.40 _ _ false diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat index 0197c684..2c5fc36f 100644 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat @@ -16,7 +16,7 @@ 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.29 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.53 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.1 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.10 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.95 _ _ false 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.87 _ _ false 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.01 _ _ false diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat index d1bd1e81..98905702 100644 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat @@ -19,5 +19,5 @@ 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.06 _ _ false 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.94 _ _ false - 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.1 _ _ false + 1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.10 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.42 _ _ false diff --git a/static/data/abs/formaldehyde_exp.dat b/static/data/abs/formaldehyde_exp.dat index cd3f9aa2..1b869f91 100644 --- a/static/data/abs/formaldehyde_exp.dat +++ b/static/data/abs/formaldehyde_exp.dat @@ -13,7 +13,7 @@ 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.97 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.14 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.37 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.5 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.50 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.86 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.83 _ _ false 1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.79 _ _ false diff --git a/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat index f9f7903a..6667a399 100644 --- a/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat @@ -11,6 +11,6 @@ 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.66 _ _ false 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.74 _ _ true 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.62 _ _ true - 1 1 A_1 3 1 A' (n \rightarrow 3p) 7.4 _ _ true + 1 1 A_1 3 1 A' (n \rightarrow 3p) 7.40 _ _ true 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.38 _ _ false 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.82 _ _ false diff --git a/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat index c1a610d4..ca54e372 100644 --- a/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.7 _ _ false + 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 5.70 _ _ false 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.67 _ _ true 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.64 _ _ true 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.42 _ _ false diff --git a/static/data/abs/formamide_exp.dat b/static/data/abs/formamide_exp.dat index 338872e2..271fb1b8 100644 --- a/static/data/abs/formamide_exp.dat +++ b/static/data/abs/formamide_exp.dat @@ -13,4 +13,4 @@ 1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.37 _ _ true 1 1 A_1 3 1 A' (n \rightarrow 3p) 7.73 _ _ true 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.2 _ _ false - 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 6.0 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 6 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat index 9c02ce51..fe206d86 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.1 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.91 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat index e5026f70..20dd5b5c 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat @@ -10,5 +10,5 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.16 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.8 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.80 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat index b8e53240..6754b092 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.1 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.9 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.90 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat index 55c75136..5f238eb6 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.1 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.9 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.90 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat index d56c222e..af29837f 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.1 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.9 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.90 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat index fbf0719b..598d0ddd 100644 --- a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false - 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.1 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.9 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.90 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat index 99e7baf0..cdab7355 100644 --- a/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.87 _ _ false 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.99 _ _ false - 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.2 _ _ false + 1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.20 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.6 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.8 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.80 _ _ false 1 1 A_1 1 3 A_2 (\pi \rightarrow 3p) 7.17 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat index e91b102a..3d717322 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.0 _ _ false + 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.00 _ _ false 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.2 _ _ false 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.13 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat index 4ab0f2d6..370716c2 100644 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat @@ -10,5 +10,5 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.95 _ _ false 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.29 _ _ true - 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.3 _ _ false + 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.30 _ _ false 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.13 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVDZ.dat index ae12065a..d4419214 100644 --- a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVDZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.27 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.8 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.80 _ _ false 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat index 4feed1bc..deafb073 100644 --- a/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.25 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.8 _ _ false - 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.6 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.80 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.60 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.96 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.63 _ _ false diff --git a/static/data/abs/water_CC3_aug-cc-pVQZ.dat b/static/data/abs/water_CC3_aug-cc-pVQZ.dat index a425498b..9268ebb0 100644 --- a/static/data/abs/water_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3_aug-cc-pVQZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.65 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.43 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 10.0 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 10.00 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.28 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false diff --git a/static/data/abs/water_CC3_aug-cc-pVTZ.dat b/static/data/abs/water_CC3_aug-cc-pVTZ.dat index a081153a..5f97322d 100644 --- a/static/data/abs/water_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.6 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.60 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.38 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.97 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.23 _ _ false diff --git a/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat index a3421a32..eb2c4203 100644 --- a/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.62 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.4 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.40 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.98 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.24 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.23 _ _ false diff --git a/static/data/abs/water_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/water_CCSDT_aug-cc-pVDZ.dat index 756603d8..681930fd 100644 --- a/static/data/abs/water_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/water_CCSDT_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.5 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.50 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.28 _ _ false - 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.9 _ _ false + 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.90 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.11 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.11 _ _ false 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.45 _ _ false diff --git a/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat index d0b49567..74ef0c7f 100644 --- a/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat @@ -12,5 +12,5 @@ 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.37 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.95 _ _ false 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.22 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.2 _ _ false - 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.5 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.20 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.50 _ _ false diff --git a/static/data/abs/water_exFCI_aug-cc-pVQZ.dat b/static/data/abs/water_exFCI_aug-cc-pVQZ.dat index 97f396ef..7c68f14c 100644 --- a/static/data/abs/water_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/water_exFCI_aug-cc-pVQZ.dat @@ -11,6 +11,6 @@ 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.68 _ _ false 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.46 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 10.02 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.3 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.30 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.28 _ _ false 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.58 _ _ false diff --git a/static/data/abs/water_exp.dat b/static/data/abs/water_exp.dat index e620a87d..68659ac5 100644 --- a/static/data/abs/water_exp.dat +++ b/static/data/abs/water_exp.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.41 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.2 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.20 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.67 _ _ false - 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.2 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 8.9 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.20 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 8.90 _ _ false 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.46 _ _ false diff --git a/static/data/fluo/acetylene_CC3_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_CC3_aug-cc-pVDZ.dat index 54945e18..f1a71bc5 100644 --- a/static/data/fluo/acetylene_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/acetylene_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.7 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.70 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.92 _ _ false diff --git a/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat index 59e11648..ddb56b16 100644 --- a/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.7 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow \pi^\star) 3.70 _ _ false 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.93 _ _ false diff --git a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat index ad66ff89..863c40a3 100644 --- a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.8 _ _ false + 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.80 _ _ false diff --git a/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat index cab19c5d..307261c4 100644 --- a/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.0 _ _ false + 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat index 663dc42f..d6335641 100644 --- a/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.0 _ _ false + 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat index 4703fd1a..d0832c5d 100644 --- a/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.0 _ _ false + 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat index e69c955f..b8004c89 100644 --- a/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.0 _ _ false + 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat index 79c84201..1050db76 100644 --- a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.7 _ _ false + 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.70 _ _ false diff --git a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat index fa23fe3b..839ae3c7 100644 --- a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.7 _ _ false + 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.70 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat index 1ef48f5c..61868913 100644 --- a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.0 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.00 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat index f869e489..140ed379 100644 --- a/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.0 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.00 _ _ false