2020-01-13 11:41:28 +01:00
|
|
|
# Molecule : Diazomethane
|
|
|
|
|
# Comment :
|
2020-01-15 17:13:04 +01:00
|
|
|
# code : MRCC
|
2020-01-13 11:41:28 +01:00
|
|
|
# method : CIS(D),aug-cc-pVTZ
|
2020-01-13 11:44:20 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-01-13 12:10:37 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
2020-01-13 11:41:28 +01:00
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.55 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.65 _ _ false
|
2020-01-14 13:48:33 +01:00
|
|
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ false
|
2020-01-13 11:41:28 +01:00
|
|
|
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.21 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.53 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.37 _ _ false
|
