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Add missing geometry and code

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This commit is contained in:
Mickaël Véril 2020-02-10 16:01:33 +01:00
parent 84d4baa59b
commit d1d3661d48
320 changed files with 537 additions and 537 deletions
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4
static/data/abs/acetone_CC3_6-31+G(d).dat
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@ -1,8 +1,8 @@
# Molecule : Acetone
# Comment :
# code :
# code : CFOUR
# method : CC3,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/acetone_CC3_aug-cc-pVDZ.dat
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@ -1,8 +1,8 @@
# Molecule : Acetone
# Comment :
# code :
# code : CFOUR
# method : CC3,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/acetone_CC3_aug-cc-pVTZ.dat
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@ -1,8 +1,8 @@
# Molecule : Acetone
# Comment :
# code :
# code : CFOUR
# method : CC3,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/acetone_CCSDTQ_6-31+G(d).dat
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@ -1,8 +1,8 @@
# Molecule : Acetone
# Comment :
# code :
# code : CFOUR
# method : CCSDTQ,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/acetone_CCSDT_6-31+G(d).dat
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@ -1,8 +1,8 @@
# Molecule : Acetone
# Comment :
# code :
# code : CFOUR
# method : CCSDT,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/acetone_CCSDT_aug-cc-pVDZ.dat
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@ -1,8 +1,8 @@
# Molecule : Acetone
# Comment :
# code :
# code : CFOUR
# method : CCSDT,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/acetone_CCSDT_aug-cc-pVTZ.dat
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@ -1,8 +1,8 @@
# Molecule : Acetone
# Comment :
# code :
# code : CFOUR
# method : CCSDT,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acetone_FCI_6-31+G(d).dat
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@ -2,7 +2,7 @@
# Comment :
# code :
# method : FCI,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/acetone_NEVPT2_aug-cc-pVTZ.dat
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@ -1,8 +1,8 @@
# Molecule : Acetone
# Comment :
# code :
# code : MOLPRO
# method : NEVPT2,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acetone_TBE(FC)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment :
# code :
# method : TBE(FC),aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acetone_TBE_CBS.dat
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@ -2,7 +2,7 @@
# Comment :
# code :
# method : TBE,CBS
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/acrolein_CC3_6-31+G(d).dat
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@ -1,8 +1,8 @@
# Molecule : Acrolein
# Comment :
# code :
# code : CFOUR
# method : CC3,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/acrolein_CC3_aug-cc-pVDZ.dat
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@ -1,8 +1,8 @@
# Molecule : Acrolein
# Comment :
# code :
# code : CFOUR
# method : CC3,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/acrolein_CC3_aug-cc-pVTZ.dat
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@ -1,8 +1,8 @@
# Molecule : Acrolein
# Comment :
# code :
# code : CFOUR
# method : CC3,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/acrolein_CCSDT_6-31+G(d).dat
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@ -1,8 +1,8 @@
# Molecule : Acrolein
# Comment :
# code :
# code : CFOUR
# method : CCSDT,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat
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@ -1,8 +1,8 @@
# Molecule : Acrolein
# Comment :
# code :
# code : CFOUR
# method : CCSDT,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat
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@ -1,8 +1,8 @@
# Molecule : Acrolein
# Comment :
# code :
# code : CFOUR
# method : CCSDT,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acrolein_FCI_6-31+G(d).dat
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@ -2,7 +2,7 @@
# Comment :
# code :
# method : FCI,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat
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@ -1,8 +1,8 @@
# Molecule : Acrolein
# Comment :
# code :
# code : MOLPRO
# method : NEVPT2,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acrolein_TBE(FC)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment :
# code :
# method : TBE(FC),aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acrolein_TBE_CBS.dat
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@ -2,7 +2,7 @@
# Comment :
# code :
# method : TBE,CBS
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/acrolein_exp.dat
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@ -2,7 +2,7 @@
# Comment :
# code :
# method : experimental
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/benzene_CC3_6-31+G(d).dat
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@ -1,8 +1,8 @@
# Molecule : Benzene
# Comment :
# code :
# code : CFOUR
# method : CC3,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/benzene_CC3_aug-cc-pVDZ.dat
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@ -1,8 +1,8 @@
# Molecule : Benzene
# Comment :
# code :
# code : CFOUR
# method : CC3,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/benzene_CC3_aug-cc-pVTZ.dat
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@ -1,8 +1,8 @@
# Molecule : Benzene
# Comment :
# code :
# code : CFOUR
# method : CC3,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/benzene_CCSDT_6-31+G(d).dat
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@ -1,8 +1,8 @@
# Molecule : Benzene
# Comment :
# code :
# code : CFOUR
# method : CCSDT,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/benzene_CCSDT_aug-cc-pVDZ.dat
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@ -1,8 +1,8 @@
# Molecule : Benzene
# Comment :
# code :
# code : CFOUR
# method : CCSDT,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/benzene_CCSDT_aug-cc-pVTZ.dat
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@ -1,8 +1,8 @@
# Molecule : Benzene
# Comment :
# code :
# code : CFOUR
# method : CCSDT,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/benzene_NEVPT2_aug-cc-pVTZ.dat
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@ -1,8 +1,8 @@
# Molecule : Benzene
# Comment :
# code :
# code : MOLPRO
# method : NEVPT2,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/benzene_TBE(FC)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment :
# code :
# method : TBE(FC),aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/benzene_TBE_CBS.dat
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@ -2,7 +2,7 @@
# Comment :
# code :
# method : TBE,CBS
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/benzene_exp.dat
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@ -2,7 +2,7 @@
# Comment :
# code :
# method : experimental
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/butadiene_CC3_6-31+G(d).dat
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@ -1,8 +1,8 @@
# Molecule : Butadiene
# Comment :
# code :
# code : CFOUR
# method : CC3,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/butadiene_CC3_aug-cc-pVDZ.dat
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@ -1,8 +1,8 @@
# Molecule : Butadiene
# Comment :
# code :
# code : CFOUR
# method : CC3,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/butadiene_CC3_aug-cc-pVTZ.dat
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@ -1,8 +1,8 @@
# Molecule : Butadiene
# Comment :
# code :
# code : CFOUR
# method : CC3,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/butadiene_CCSDTQ_6-31+G(d).dat
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@ -1,8 +1,8 @@
# Molecule : Butadiene
# Comment :
# code :
# code : CFOUR
# method : CCSDTQ,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/butadiene_CCSDT_6-31+G(d).dat
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@ -1,8 +1,8 @@
# Molecule : Butadiene
# Comment :
# code :
# code : CFOUR
# method : CCSDT,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat
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@ -1,8 +1,8 @@
# Molecule : Butadiene
# Comment :
# code :
# code : CFOUR
# method : CCSDT,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat
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@ -1,8 +1,8 @@
# Molecule : Butadiene
# Comment :
# code :
# code : CFOUR
# method : CCSDT,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/butadiene_FCI_6-31+G(d).dat
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@ -2,7 +2,7 @@
# Comment :
# code :
# method : FCI,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat
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@ -1,8 +1,8 @@
# Molecule : Butadiene
# Comment :
# code :
# code : MOLPRO
# method : NEVPT2,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/butadiene_TBE(FC)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment :
# code :
# method : TBE(FC),aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/butadiene_TBE_CBS.dat
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@ -2,7 +2,7 @@
# Comment :
# code :
# method : TBE,CBS
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/butadiene_exp.dat
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@ -2,7 +2,7 @@
# Comment :
# code :
# method : experimental
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanoacetylene_CC3_6-31+G(d).dat
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@ -1,8 +1,8 @@
# Molecule : Cyanoacetylene
# Comment :
# code :
# code : CFOUR
# method : CC3,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanoacetylene_CC3_aug-cc-pV5Z.dat
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@ -1,8 +1,8 @@
# Molecule : Cyanoacetylene
# Comment :
# code :
# code : CFOUR
# method : CC3,aug-cc-pV5Z
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanoacetylene_CC3_aug-cc-pVDZ.dat
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@ -1,8 +1,8 @@
# Molecule : Cyanoacetylene
# Comment :
# code :
# code : CFOUR
# method : CC3,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanoacetylene_CC3_aug-cc-pVQZ.dat
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@ -1,8 +1,8 @@
# Molecule : Cyanoacetylene
# Comment :
# code :
# code : CFOUR
# method : CC3,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat
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@ -1,8 +1,8 @@
# Molecule : Cyanoacetylene
# Comment :
# code :
# code : CFOUR
# method : CC3,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanoacetylene_CCSDTQ_6-31+G(d).dat
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@ -1,8 +1,8 @@
# Molecule : Cyanoacetylene
# Comment :
# code :
# code : CFOUR
# method : CCSDTQ,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat
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@ -1,8 +1,8 @@
# Molecule : Cyanoacetylene
# Comment :
# code :
# code : CFOUR
# method : CCSDTQ,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanoacetylene_CCSDT_6-31+G(d).dat
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@ -1,8 +1,8 @@
# Molecule : Cyanoacetylene
# Comment :
# code :
# code : CFOUR
# method : CCSDT,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat
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@ -1,8 +1,8 @@
# Molecule : Cyanoacetylene
# Comment :
# code :
# code : CFOUR
# method : CCSDT,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat
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@ -1,8 +1,8 @@
# Molecule : Cyanoacetylene
# Comment :
# code :
# code : CFOUR
# method : CCSDT,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoacetylene_FCI_6-31+G(d).dat
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@ -2,7 +2,7 @@
# Comment :
# code :
# method : FCI,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoacetylene_FCI_aug-cc-pVDZ.dat
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@ -2,7 +2,7 @@
# Comment :
# code :
# method : FCI,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat
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@ -1,8 +1,8 @@
# Molecule : Cyanoacetylene
# Comment :
# code :
# code : MOLPRO
# method : NEVPT2,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoacetylene_TBE(FC)_aug-cc-pVTZ.dat
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@ -2,7 +2,7 @@
# Comment :
# code :
# method : TBE(FC),aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoacetylene_TBE_CBS.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : TBE,CBS
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoacetylene_exp.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : experimental
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat
View File

@ -1,8 +1,8 @@
# Molecule : Cyanoformaldehyde
# Comment :
# code :
# code : CFOUR
# method : CC3,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat
View File

@ -1,8 +1,8 @@
# Molecule : Cyanoformaldehyde
# Comment :
# code :
# code : CFOUR
# method : CC3,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat
View File

@ -1,8 +1,8 @@
# Molecule : Cyanoformaldehyde
# Comment :
# code :
# code : CFOUR
# method : CC3,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat
View File

@ -1,8 +1,8 @@
# Molecule : Cyanoformaldehyde
# Comment :
# code :
# code : CFOUR
# method : CCSDT,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat
View File

@ -1,8 +1,8 @@
# Molecule : Cyanoformaldehyde
# Comment :
# code :
# code : CFOUR
# method : CCSDT,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat
View File

@ -1,8 +1,8 @@
# Molecule : Cyanoformaldehyde
# Comment :
# code :
# code : CFOUR
# method : CCSDT,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : FCI,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat
View File

@ -1,8 +1,8 @@
# Molecule : Cyanoformaldehyde
# Comment :
# code :
# code : MOLPRO
# method : NEVPT2,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoformaldehyde_TBE(FC)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : TBE(FC),aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoformaldehyde_TBE_CBS.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : TBE,CBS
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanoformaldehyde_exp.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : experimental
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanogen_CC3_6-31+G(d).dat
View File

@ -1,8 +1,8 @@
# Molecule : Cyanogen
# Comment :
# code :
# code : CFOUR
# method : CC3,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanogen_CC3_aug-cc-pV5Z.dat
View File

@ -1,8 +1,8 @@
# Molecule : Cyanogen
# Comment :
# code :
# code : CFOUR
# method : CC3,aug-cc-pV5Z
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanogen_CC3_aug-cc-pVDZ.dat
View File

@ -1,8 +1,8 @@
# Molecule : Cyanogen
# Comment :
# code :
# code : CFOUR
# method : CC3,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanogen_CC3_aug-cc-pVQZ.dat
View File

@ -1,8 +1,8 @@
# Molecule : Cyanogen
# Comment :
# code :
# code : CFOUR
# method : CC3,aug-cc-pVQZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat
View File

@ -1,8 +1,8 @@
# Molecule : Cyanogen
# Comment :
# code :
# code : CFOUR
# method : CC3,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat
View File

@ -1,8 +1,8 @@
# Molecule : Cyanogen
# Comment :
# code :
# code : CFOUR
# method : CCSDTQ,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanogen_CCSDTQ_aug-cc-pVDZ.dat
View File

@ -1,8 +1,8 @@
# Molecule : Cyanogen
# Comment :
# code :
# code : CFOUR
# method : CCSDTQ,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanogen_CCSDT_6-31+G(d).dat
View File

@ -1,8 +1,8 @@
# Molecule : Cyanogen
# Comment :
# code :
# code : CFOUR
# method : CCSDT,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanogen_CCSDT_aug-cc-pVDZ.dat
View File

@ -1,8 +1,8 @@
# Molecule : Cyanogen
# Comment :
# code :
# code : CFOUR
# method : CCSDT,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanogen_CCSDT_aug-cc-pVTZ.dat
View File

@ -1,8 +1,8 @@
# Molecule : Cyanogen
# Comment :
# code :
# code : CFOUR
# method : CCSDT,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanogen_FCI_6-31+G(d).dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : FCI,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanogen_FCI_aug-cc-pVDZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : FCI,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyanogen_NEVPT2_aug-cc-pVTZ.dat
View File

@ -1,8 +1,8 @@
# Molecule : Cyanogen
# Comment :
# code :
# code : MOLPRO
# method : NEVPT2,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanogen_TBE(FC)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : TBE(FC),aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanogen_TBE_CBS.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : TBE,CBS
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyanogen_exp.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : experimental
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyclopentadiene_CC3_6-31+G(d).dat
View File

@ -1,8 +1,8 @@
# Molecule : Cyclopentadiene
# Comment :
# code :
# code : CFOUR
# method : CC3,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyclopentadiene_CC3_aug-cc-pVDZ.dat
View File

@ -1,8 +1,8 @@
# Molecule : Cyclopentadiene
# Comment :
# code :
# code : CFOUR
# method : CC3,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat
View File

@ -1,8 +1,8 @@
# Molecule : Cyclopentadiene
# Comment :
# code :
# code : CFOUR
# method : CC3,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyclopentadiene_CCSDT_6-31+G(d).dat
View File

@ -1,8 +1,8 @@
# Molecule : Cyclopentadiene
# Comment :
# code :
# code : CFOUR
# method : CCSDT,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVDZ.dat
View File

@ -1,8 +1,8 @@
# Molecule : Cyclopentadiene
# Comment :
# code :
# code : CFOUR
# method : CCSDT,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat
View File

@ -1,8 +1,8 @@
# Molecule : Cyclopentadiene
# Comment :
# code :
# code : CFOUR
# method : CCSDT,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat
View File

@ -1,8 +1,8 @@
# Molecule : Cyclopentadiene
# Comment :
# code :
# code : MOLPRO
# method : NEVPT2,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopentadiene_TBE(FC)_aug-cc-pVTZ.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : TBE(FC),aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopentadiene_TBE_CBS.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : TBE,CBS
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

2
static/data/abs/cyclopentadiene_exp.dat
View File

@ -2,7 +2,7 @@
# Comment :
# code :
# method : experimental
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyclopropenethione_CC3_6-31+G(d).dat
View File

@ -1,8 +1,8 @@
# Molecule : Cyclopropenethione
# Comment :
# code :
# code : CFOUR
# method : CC3,6-31+G(d)
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyclopropenethione_CC3_aug-cc-pVDZ.dat
View File

@ -1,8 +1,8 @@
# Molecule : Cyclopropenethione
# Comment :
# code :
# code : CFOUR
# method : CC3,aug-cc-pVDZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

4
static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ.dat
View File

@ -1,8 +1,8 @@
# Molecule : Cyclopropenethione
# Comment :
# code :
# code : CFOUR
# method : CC3,aug-cc-pVTZ
# geom :
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe

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