QUESTDB_website/static/data/water_aug-cc-pVDZ_CC3.dat

# title  : Water
# code   :
# method : CC3
# basis  : aug-cc-pVDZ,gaussian
# doi    : 10.1021/acs.jctc.8b00406

#       start                  end             data
###################   ####################### #######
#  Spin  number  Symm      Spin  number  Symm  E_abs  
     1     1      A_1       1     1       B_1   7.51
     1     1      A_1       1     1       A_2   9.29
     1     1      A_1       1     2       A_1   9.92
     1     1      A_1       1     3       B_1   7.13
     1     1      A_1       3     1       A_2   9.12
     1     1      A_1       3     1       A_1   9.47
Complete toto proposition 2019-08-22 15:24:16 +02:00			`# title : Water`
Fix key value not present for code 2019-08-26 16:35:39 +02:00			`# code :`
Complete toto proposition 2019-08-22 15:24:16 +02:00			`# method : CC3`
			`# basis : aug-cc-pVDZ,gaussian`
			`# doi : 10.1021/acs.jctc.8b00406`

Fix cc3 data 2019-08-23 10:54:09 +02:00			`# start end data`
			`################### ####################### #######`
Rename E_vert to E_abs 2019-09-02 09:34:43 +02:00			`# Spin number Symm Spin number Symm E_abs`
Fix cc3 data 2019-08-23 10:54:09 +02:00			`1 1 A_1 1 1 B_1 7.51`
			`1 1 A_1 1 1 A_2 9.29`
			`1 1 A_1 1 2 A_1 9.92`
			`1 1 A_1 1 3 B_1 7.13`
			`1 1 A_1 3 1 A_2 9.12`
			`1 1 A_1 3 1 A_1 9.47`