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Add code for new CC3 files
This commit is contained in:
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# Molecule : Acetaldehyde
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# Molecule : Acetaldehyde
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3,aug-cc-pVDZ
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# method : CC3,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Acetaldehyde
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# Molecule : Acetaldehyde
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3,aug-cc-pVQZ
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# method : CC3,aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Acetaldehyde
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# Molecule : Acetaldehyde
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3,aug-cc-pVTZ
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# method : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Acetaldehyde
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# Molecule : Acetaldehyde
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3(Full),aug-cc-pVQZ
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# method : CC3(Full),aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Acetylene
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# Molecule : Acetylene
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3,aug-cc-pVDZ
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# method : CC3,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Acetylene
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# Molecule : Acetylene
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3,aug-cc-pVQZ
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# method : CC3,aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Acetylene
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# Molecule : Acetylene
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3,aug-cc-pVTZ
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# method : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Acetylene
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# Molecule : Acetylene
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3,d-aug-cc-pVQZ
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# method : CC3,d-aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Acetylene
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# Molecule : Acetylene
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3(Full),aug-cc-pV5Z
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# method : CC3(Full),aug-cc-pV5Z
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Acetylene
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# Molecule : Acetylene
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3(Full),aug-cc-pVQZ
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# method : CC3(Full),aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Acetylene
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# Molecule : Acetylene
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3(Full),d-aug-cc-pV5Z
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# method : CC3(Full),d-aug-cc-pV5Z
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Acetylene
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# Molecule : Acetylene
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3(Full),d-aug-cc-pVQZ
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# method : CC3(Full),d-aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Ammonia
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# Molecule : Ammonia
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3,aug-cc-pVDZ
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# method : CC3,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Ammonia
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# Molecule : Ammonia
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3,aug-cc-pVQZ
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# method : CC3,aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Ammonia
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# Molecule : Ammonia
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3,aug-cc-pVTZ
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# method : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Ammonia
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# Molecule : Ammonia
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3,d-aug-cc-pVQZ
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# method : CC3,d-aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Ammonia
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# Molecule : Ammonia
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3,d-aug-cc-pVTZ
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# method : CC3,d-aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Ammonia
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# Molecule : Ammonia
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3,t-aug-cc-pVQZ
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# method : CC3,t-aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Ammonia
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# Molecule : Ammonia
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3(Full),aug-cc-pV5Z
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# method : CC3(Full),aug-cc-pV5Z
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Ammonia
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# Molecule : Ammonia
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3(Full),aug-cc-pVQZ
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# method : CC3(Full),aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Ammonia
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# Molecule : Ammonia
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3(Full),d-aug-cc-pV5Z
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# method : CC3(Full),d-aug-cc-pV5Z
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Ammonia
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# Molecule : Ammonia
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3(Full),d-aug-cc-pVQZ
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# method : CC3(Full),d-aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Ammonia
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# Molecule : Ammonia
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3(Full),t-aug-cc-pVQZ
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# method : CC3(Full),t-aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Carbon monoxide
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# Molecule : Carbon monoxide
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3,aug-cc-pVDZ
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# method : CC3,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Carbon monoxide
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# Molecule : Carbon monoxide
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3,aug-cc-pVQZ
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# method : CC3,aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Carbon monoxide
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# Molecule : Carbon monoxide
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3,aug-cc-pVTZ
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# method : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Carbon monoxide
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# Molecule : Carbon monoxide
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3,d-aug-cc-pVQZ
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# method : CC3,d-aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Carbon monoxide
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# Molecule : Carbon monoxide
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3,t-aug-cc-pVQZ
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# method : CC3,t-aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Carbon monoxide
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# Molecule : Carbon monoxide
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3(Full),aug-cc-pV5Z
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# method : CC3(Full),aug-cc-pV5Z
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Carbon monoxide
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# Molecule : Carbon monoxide
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3(Full),aug-cc-pVQZ
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# method : CC3(Full),aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Carbon monoxide
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# Molecule : Carbon monoxide
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3(Full),d-aug-cc-pV5Z
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# method : CC3(Full),d-aug-cc-pV5Z
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Carbon monoxide
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# Molecule : Carbon monoxide
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3(Full),d-aug-cc-pVQZ
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# method : CC3(Full),d-aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Carbon monoxide
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# Molecule : Carbon monoxide
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3(Full),t-aug-cc-pVQZ
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# method : CC3(Full),t-aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Cyclopropene
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# Molecule : Cyclopropene
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# Comment :
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# Comment :
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# code :
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# code : Dalton
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# method : CC3,aug-cc-pVDZ
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# method : CC3,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Molecule : Cyclopropene
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# Molecule : Cyclopropene
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# Comment :
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# Comment :
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# code :
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# code : Dalton
|
||||||
# method : CC3,aug-cc-pVQZ
|
# method : CC3,aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Cyclopropene
|
# Molecule : Cyclopropene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Cyclopropene
|
# Molecule : Cyclopropene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),aug-cc-pVQZ
|
# method : CC3(Full),aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Diazomethane
|
# Molecule : Diazomethane
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVDZ
|
# method : CC3,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Diazomethane
|
# Molecule : Diazomethane
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVQZ
|
# method : CC3,aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Diazomethane
|
# Molecule : Diazomethane
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Diazomethane
|
# Molecule : Diazomethane
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),aug-cc-pVQZ
|
# method : CC3(Full),aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Diazomethane
|
# Molecule : Diazomethane
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),d-aug-cc-pVQZ
|
# method : CC3(Full),d-aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Dinitrogen
|
# Molecule : Dinitrogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVDZ
|
# method : CC3,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Dinitrogen
|
# Molecule : Dinitrogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVQZ
|
# method : CC3,aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Dinitrogen
|
# Molecule : Dinitrogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Dinitrogen
|
# Molecule : Dinitrogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,d-aug-cc-pVQZ
|
# method : CC3,d-aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Dinitrogen
|
# Molecule : Dinitrogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,t-aug-cc-pVQZ
|
# method : CC3,t-aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Dinitrogen
|
# Molecule : Dinitrogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),aug-cc-pV5Z
|
# method : CC3(Full),aug-cc-pV5Z
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Dinitrogen
|
# Molecule : Dinitrogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),aug-cc-pVQZ
|
# method : CC3(Full),aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Dinitrogen
|
# Molecule : Dinitrogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),d-aug-cc-pV5Z
|
# method : CC3(Full),d-aug-cc-pV5Z
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Dinitrogen
|
# Molecule : Dinitrogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),d-aug-cc-pVQZ
|
# method : CC3(Full),d-aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Dinitrogen
|
# Molecule : Dinitrogen
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),t-aug-cc-pVQZ
|
# method : CC3(Full),t-aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Ethylene
|
# Molecule : Ethylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVDZ
|
# method : CC3,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Ethylene
|
# Molecule : Ethylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVQZ
|
# method : CC3,aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Ethylene
|
# Molecule : Ethylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Ethylene
|
# Molecule : Ethylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,d-aug-cc-pVQZ
|
# method : CC3,d-aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Ethylene
|
# Molecule : Ethylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),aug-cc-pV5Z
|
# method : CC3(Full),aug-cc-pV5Z
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Ethylene
|
# Molecule : Ethylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),aug-cc-pVQZ
|
# method : CC3(Full),aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Ethylene
|
# Molecule : Ethylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),d-aug-cc-pV5Z
|
# method : CC3(Full),d-aug-cc-pV5Z
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Ethylene
|
# Molecule : Ethylene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),d-aug-cc-pVQZ
|
# method : CC3(Full),d-aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Formaldehyde
|
# Molecule : Formaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVDZ
|
# method : CC3,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Formaldehyde
|
# Molecule : Formaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVQZ
|
# method : CC3,aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Formaldehyde
|
# Molecule : Formaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Formaldehyde
|
# Molecule : Formaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,d-aug-cc-pVQZ
|
# method : CC3,d-aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Formaldehyde
|
# Molecule : Formaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),aug-cc-pV5Z
|
# method : CC3(Full),aug-cc-pV5Z
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Formaldehyde
|
# Molecule : Formaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),aug-cc-pVQZ
|
# method : CC3(Full),aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Formaldehyde
|
# Molecule : Formaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),d-aug-cc-pV5Z
|
# method : CC3(Full),d-aug-cc-pV5Z
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Formaldehyde
|
# Molecule : Formaldehyde
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),d-aug-cc-pVQZ
|
# method : CC3(Full),d-aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Formamide
|
# Molecule : Formamide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVDZ
|
# method : CC3,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Formamide
|
# Molecule : Formamide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVQZ
|
# method : CC3,aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Formamide
|
# Molecule : Formamide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Formamide
|
# Molecule : Formamide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),aug-cc-pVQZ
|
# method : CC3(Full),aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Hydrogen chloride
|
# Molecule : Hydrogen chloride
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVDZ
|
# method : CC3,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Hydrogen chloride
|
# Molecule : Hydrogen chloride
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVQZ
|
# method : CC3,aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Hydrogen chloride
|
# Molecule : Hydrogen chloride
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Hydrogen chloride
|
# Molecule : Hydrogen chloride
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,d-aug-cc-pVQZ
|
# method : CC3,d-aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Hydrogen chloride
|
# Molecule : Hydrogen chloride
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,d-aug-cc-pVTZ
|
# method : CC3,d-aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Hydrogen chloride
|
# Molecule : Hydrogen chloride
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,t-aug-cc-pVQZ
|
# method : CC3,t-aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Hydrogen chloride
|
# Molecule : Hydrogen chloride
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),aug-cc-pV5Z
|
# method : CC3(Full),aug-cc-pV5Z
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Hydrogen chloride
|
# Molecule : Hydrogen chloride
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),aug-cc-pVQZ
|
# method : CC3(Full),aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Hydrogen chloride
|
# Molecule : Hydrogen chloride
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),d-aug-cc-pV5Z
|
# method : CC3(Full),d-aug-cc-pV5Z
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Hydrogen chloride
|
# Molecule : Hydrogen chloride
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),d-aug-cc-pVQZ
|
# method : CC3(Full),d-aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Hydrogen chloride
|
# Molecule : Hydrogen chloride
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),t-aug-cc-pVQZ
|
# method : CC3(Full),t-aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Hydrogen sulfide
|
# Molecule : Hydrogen sulfide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVDZ
|
# method : CC3,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Hydrogen sulfide
|
# Molecule : Hydrogen sulfide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVQZ
|
# method : CC3,aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Hydrogen sulfide
|
# Molecule : Hydrogen sulfide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Hydrogen sulfide
|
# Molecule : Hydrogen sulfide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,d-aug-cc-pVQZ
|
# method : CC3,d-aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Hydrogen sulfide
|
# Molecule : Hydrogen sulfide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,d-aug-cc-pVTZ
|
# method : CC3,d-aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Hydrogen sulfide
|
# Molecule : Hydrogen sulfide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,t-aug-cc-pVQZ
|
# method : CC3,t-aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Hydrogen sulfide
|
# Molecule : Hydrogen sulfide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),aug-cc-pV5Z
|
# method : CC3(Full),aug-cc-pV5Z
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Hydrogen sulfide
|
# Molecule : Hydrogen sulfide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),aug-cc-pVQZ
|
# method : CC3(Full),aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Hydrogen sulfide
|
# Molecule : Hydrogen sulfide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),d-aug-cc-pV5Z
|
# method : CC3(Full),d-aug-cc-pV5Z
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Hydrogen sulfide
|
# Molecule : Hydrogen sulfide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),d-aug-cc-pVQZ
|
# method : CC3(Full),d-aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Hydrogen sulfide
|
# Molecule : Hydrogen sulfide
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),t-aug-cc-pVQZ
|
# method : CC3(Full),t-aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Ketene
|
# Molecule : Ketene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVDZ
|
# method : CC3,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Ketene
|
# Molecule : Ketene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVQZ
|
# method : CC3,aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Ketene
|
# Molecule : Ketene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVTZ
|
# method : CC3,aug-cc-pVTZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Ketene
|
# Molecule : Ketene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),aug-cc-pVQZ
|
# method : CC3(Full),aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Ketene
|
# Molecule : Ketene
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3(Full),d-aug-cc-pVQZ
|
# method : CC3(Full),d-aug-cc-pVQZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
# Molecule : Methanimine
|
# Molecule : Methanimine
|
||||||
# Comment :
|
# Comment :
|
||||||
# code :
|
# code : Dalton
|
||||||
# method : CC3,aug-cc-pVDZ
|
# method : CC3,aug-cc-pVDZ
|
||||||
# geom : CC3,aug-cc-pVTZ
|
# geom : CC3,aug-cc-pVTZ
|
||||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||||
|
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Reference in New Issue
Block a user