QUESTDB_website/content/data/water_aug-cc-pVDZ_exFCI.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_vert  
     1     1      A_1       1     1       B_1   7.53
     1     1      A_1       1     1       A_2   9.31
     1     1      A_1       1     2       A_1   9.94
     1     1      A_1       1     3       B_1   7.14
     1     1      A_1       3     1       A_2   9.14
     1     1      A_1       3     1       A_1   9.48
Add new data files 2019-08-23 11:50:35 +02:00			`# title : Water`
Fix key value not present for code 2019-08-26 16:35:39 +02:00			`# code :`
Add new data files 2019-08-23 11:50:35 +02:00			`# method : CC3`
			`# basis : aug-cc-pVDZ,gaussian`
			`# doi : 10.1021/acs.jctc.8b00406`

			`# start end data`
			`################### ####################### #######`
			`# Spin number Symm Spin number Symm E_vert`
			`1 1 A_1 1 1 B_1 7.53`
			`1 1 A_1 1 1 A_2 9.31`
			`1 1 A_1 1 2 A_1 9.94`
			`1 1 A_1 1 3 B_1 7.14`
			`1 1 A_1 3 1 A_2 9.14`
			`1 1 A_1 3 1 A_1 9.48`