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Rename E_vert to E_abs

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This commit is contained in:
Mickaël Véril 2019-09-02 09:34:43 +02:00
parent bbc15f3351
commit 2a00b08e18
10 changed files with 11 additions and 11 deletions
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2
content/data/water_aug-cc-pVDZ_CC3.dat
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@ -6,7 +6,7 @@
# start end data
################### ####################### #######
# Spin number Symm Spin number Symm E_vert
# 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

2
content/data/water_aug-cc-pVDZ_CCSDT.dat
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@ -6,7 +6,7 @@
# start end data
################### ####################### #######
# Spin number Symm Spin number Symm E_vert
# Spin number Symm Spin number Symm E_abs
1 1 A_1 1 1 B_1 7.50
1 1 A_1 1 1 A_2 9.28
1 1 A_1 1 2 A_1 9.90

2
content/data/water_aug-cc-pVDZ_CCSDTQ.dat
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@ -6,7 +6,7 @@
# start end data
################### ####################### #######
# Spin number Symm Spin number Symm E_vert
# Spin number Symm Spin number Symm E_abs
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

2
content/data/water_aug-cc-pVDZ_CCSDTQP.dat
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@ -6,7 +6,7 @@
# start end data
################### ####################### #######
# Spin number Symm Spin number Symm E_vert
# Spin number Symm Spin number Symm E_abs
1 1 A_1 1 1 B_1 7.53
1 1 A_1 1 1 A_2 9.32
1 1 A_1 1 2 A_1 9.94

2
content/data/water_aug-cc-pVDZ_exFCI.dat
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@ -6,7 +6,7 @@
# start end data
################### ####################### #######
# Spin number Symm Spin number Symm E_vert
# Spin number Symm Spin number Symm E_abs
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

2
content/data/water_aug-cc-pVTZ_CC3.dat
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@ -6,7 +6,7 @@
# start end data
################### ####################### #######
# Spin number Symm Spin number Symm E_vert
# Spin number Symm Spin number Symm E_abs
1 1 A_1 1 1 B_1 7.60
1 1 A_1 1 1 A_2 9.38
1 1 A_1 1 2 A_1 9.97

2
content/data/water_aug-cc-pVTZ_CCSDT.dat
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@ -6,7 +6,7 @@
# start end data
################### ####################### #######
# Spin number Symm Spin number Symm E_vert
# Spin number Symm Spin number Symm E_abs
1 1 A_1 1 1 B_1 7.59
1 1 A_1 1 1 A_2 9.37
1 1 A_1 1 2 A_1 9.95

2
content/data/water_aug-cc-pVTZ_CCSDTQ.dat
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@ -6,7 +6,7 @@
# start end data
################### ####################### #######
# Spin number Symm Spin number Symm E_vert
# Spin number Symm Spin number Symm E_abs
1 1 A_1 1 1 B_1 7.62
1 1 A_1 1 1 A_2 9.40
1 1 A_1 1 2 A_1 9.98

2
content/data/water_aug-cc-pVTZ_exFCI.dat
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@ -6,7 +6,7 @@
# start end data
################### ####################### #######
# Spin number Symm Spin number Symm E_vert
# Spin number Symm Spin number Symm E_abs
1 1 A_1 1 1 B_1 7.62
1 1 A_1 1 1 A_2 9.41
1 1 A_1 1 2 A_1 9.99

4
content/scripts/data.js
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@ -27,10 +27,10 @@ class doi{
}
}
class excitation{
constructor(start,end,Evert){
constructor(start,end,Eabs){
this.start=start;
this.end=end;
this.Evert=Evert;
this.Eabs=Eabs;
}
}