-
Notifications
You must be signed in to change notification settings - Fork 24
Open
Labels
Description
Describe the bug
The reaction [O]C(=C=O)C=O + C1CO1 <=> O=C=C(O)C=O + [CH]1CO1 was originally identified as an H Abstraction reaction in ARC 3.7
However, since moving to 3.12 and disconnecting from RMG - it is now not recognised with any family if one includes the XYZs in the species when creating an ARCReaction.
allow_nonisomorphic_2d: true
compute_thermo: false
job_types:
fine: true
freq: true
irc: false
opt: true
rotors: true
sp: true
opt_level:
method: wb97xd
basis: def2tzvp
freq_level:
method: wb97xd
basis: def2tzvp
scan_level:
method: wb97xd
basis: def2tzvp
sp_level:
method: DLPNO-CCSD(T)-F12
basis: cc-pVTZ-F12
auxiliary_basis: aug-cc-pVTZ/C cc-pVTZ-F12-CABS
project: rxn_10218
reactions:
- label: _O_C(=C=O)C=O + C1CO1 <=> O=C=C(O)C=O + _CH_1CO1
skip_nmd: true
species:
- label: _O_C(=C=O)C=O
smiles: '[O]C(=C=O)C=O'
- label: C1CO1
smiles: C1CO1
- label: O=C=C(O)C=O
smiles: O=C=C(O)C=O
- label: _CH_1CO1
smiles: '[CH]1CO1'R1H
C1CO1
C 0.09620000 -0.66860000 0.44160000
C 0.03240000 -0.04470000 -0.86630000
O -0.15040000 0.67160000 0.38390000
H 1.11070000 -0.85450000 0.78800000
H -0.62170000 -1.32840000 0.92420000
H 0.96080000 0.17890000 -1.37800000
H -0.87000000 -0.11020000 -1.46390000
R2H
O=C[C-](O)C#[O+]
O -0.43500000 -1.52130000 -0.12000000
C -0.04380000 -0.25230000 0.01860000
C -0.02540000 0.28510000 1.25510000
O 0.02630000 0.73050000 2.30950000
C 0.33380000 0.62050000 -1.08760000
O 0.26190000 0.29560000 -2.24710000
H 0.69020000 1.62670000 -0.78840000
H -1.33680000 -1.54280000 -0.44860000
R2
O=[C]C(=O)C=O
O 0.29570000 1.77440000 -0.26520000
C 0.17750000 0.55090000 -0.06550000
C 1.31330000 -0.20160000 0.29380000
O 2.28190000 -0.72480000 0.57870000
C -1.05990000 -0.26830000 -0.15870000
O -1.05780000 -1.45280000 0.05740000
H -1.96320000 0.30070000 -0.43910000
R1
[CH]1CO1
C 0.82440000 -0.23630000 -0.27650000
C -0.57340000 0.04920000 -0.06040000
O 0.26950000 -0.66510000 0.88320000
H 1.70870000 0.39350000 -0.29280000
H -0.90430000 1.02050000 0.29510000
H -1.32490000 -0.56180000 -0.54860000