diff --git a/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat index 965036c9..da4aaa77 100644 --- a/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.87 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false diff --git a/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat index 277a21b4..28ad8c6b 100644 --- a/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.63 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.38 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 10.00 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 10.00 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false diff --git a/static/data/abs/ammonia_CC(3)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC(3)_aug-cc-pVTZ.dat index 895fb6b5..d09bd642 100644 --- a/static/data/abs/ammonia_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC(3)_aug-cc-pVTZ.dat @@ -11,4 +11,4 @@ 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.94 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.94 _ _ false diff --git a/static/data/abs/ammonia_CC2_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC2_aug-cc-pVTZ.dat index 84e806f4..dea6afe9 100644 --- a/static/data/abs/ammonia_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC2_aug-cc-pVTZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.85 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.65 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.65 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.14 _ _ false diff --git a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat index 9b62697a..05c3f56a 100644 --- a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_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 1 1 A_2 (n \rightarrow 4s) 10.40 _ _ 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_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat index a794eec2..784e55f0 100644 --- a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.11 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.77 _ _ 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_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat index f2bd382d..4fa493d7 100644 --- a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.57 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.15 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.32 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.95 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.95 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false diff --git a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat index cb86b48c..318d3404 100644 --- a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.61 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.16 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.16 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false diff --git a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat index ccafdbcc..a4361fa4 100644 --- a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.57 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.12 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.56 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.12 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.12 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false diff --git a/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat index e58bbf33..ac24d24f 100644 --- a/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.60 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.15 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.15 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false diff --git a/static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat index 013efed9..ec08b012 100644 --- a/static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.63 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.91 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.61 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.61 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.35 _ _ false diff --git a/static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat index 248ac4a1..eacafe94 100644 --- a/static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.11 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.77 _ _ 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) 6.34 _ _ false diff --git a/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat index 97623281..f45e55ba 100644 --- a/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.63 _ _ 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) 8.62 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.18 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.18 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.35 _ _ false diff --git a/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat index 8e86c896..f15a7fb4 100644 --- a/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.61 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.17 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.17 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.34 _ _ false diff --git a/static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat index f33440be..8a3959c3 100644 --- a/static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.60 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.16 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.16 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.34 _ _ false diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat index b61a4f6f..d18cf74c 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 1 1 A_2 (n \rightarrow 4s) 10.4 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.4 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.18 _ _ false diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat index bf21e4e5..ccf4571a 100644 --- a/static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.11 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.77 _ _ 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_CC3_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat index 2e270b6b..6b536228 100644 --- a/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.57 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.15 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.32 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.95 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.95 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false diff --git a/static/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat index ae5c7264..4fa097e1 100644 --- a/static/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat @@ -11,4 +11,4 @@ 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.58 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false diff --git a/static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat index 62ab462b..b1f6ef8a 100644 --- a/static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.48 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.08 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.68 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 10.41 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.41 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.19 _ _ false diff --git a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat index 6fdb4986..752dc0e2 100644 --- a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.48 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.08 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.68 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 10.41 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.41 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.19 _ _ false diff --git a/static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat index 5e7b87ac..84834b99 100644 --- a/static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_CCSDT_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 1 1 A_2 (n \rightarrow 4s) 10.39 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.39 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.18 _ _ false diff --git a/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat index 6dca16e3..5d133581 100644 --- a/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat @@ -11,5 +11,5 @@ 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 1 1 A_2 (n \rightarrow 4s) 9.77 _ _ 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_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat index ab8db571..d4753f5f 100644 --- a/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.57 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.14 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.31 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.94 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.94 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false diff --git a/static/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat index 59253e89..7b58633a 100644 --- a/static/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.60 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.30 _ _ false diff --git a/static/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat index 30f91424..9a9dceca 100644 --- a/static/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.37 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.86 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.04 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.59 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.59 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.18 _ _ false diff --git a/static/data/abs/ammonia_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CIS(D-infty)_aug-cc-pVTZ.dat index a45baf94..8778e0a0 100644 --- a/static/data/abs/ammonia_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CIS(D-infty)_aug-cc-pVTZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.87 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false diff --git a/static/data/abs/ammonia_STEOM_aug-cc-pVTZ.dat b/static/data/abs/ammonia_STEOM_aug-cc-pVTZ.dat index aa0a33cb..5518e73a 100644 --- a/static/data/abs/ammonia_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_STEOM_aug-cc-pVTZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.55 _ _ false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.14 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.98 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.98 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false diff --git a/static/data/abs/ammonia_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_TBE(FC)_aug-cc-pVTZ.dat index b27b9f4a..258ad966 100644 --- a/static/data/abs/ammonia_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_TBE(FC)_aug-cc-pVTZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.59 93.5 0.086 false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.16 93.7 0.006 false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 94.0 0.003 false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.96 93.6 0.008 false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.96 93.6 0.008 false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 98.2 _ false diff --git a/static/data/abs/ammonia_TBE_cbs.dat b/static/data/abs/ammonia_TBE_cbs.dat index 70e239f0..eec45967 100644 --- a/static/data/abs/ammonia_TBE_cbs.dat +++ b/static/data/abs/ammonia_TBE_cbs.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.66 93.5 0.086 false 1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.21 93.7 0.006 false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.65 94.0 0.003 false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.19 93.6 0.008 false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.19 93.6 0.008 false 1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.37 98.2 _ false diff --git a/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat b/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat index caa5c714..6c7b532d 100644 --- a/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat @@ -11,5 +11,5 @@ 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.48 _ _ false 1 1 A_1 1 1 E (n \rightarrow 3p) 8.08 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.68 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 10.41 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 10.41 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.19 _ _ false diff --git a/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat b/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat index 5412fe67..4062dc27 100644 --- a/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat @@ -11,5 +11,5 @@ 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 2 1 A_1 (n \rightarrow 3p) 9.33 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.96 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.96 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.31 _ _ false