Skip to main content
. 2026 Oct 1. Online ahead of print. doi: 10.1039/d6fd00065g

Table 2. Conical intersection topography parameters for CI1 and CI2. The pitch δgh (Hartree/Bohr), asymmetry Δgh, relative tilt σ, and classification parameters Created by potrace 1.16, written by Peter Selinger 2001-2019 and Created by potrace 1.16, written by Peter Selinger 2001-2019 are defined following (ref. 10).

CASSCF MS-CASPT2 MRSF-TDDFT
CAM-B3LYP BHHLYP DTCAM-AEE DTCAM-VEE ωB97X-D
CI1
δ gh 0.0460 0.0458 0.0519 0.0594 0.0497 0.0583 0.0692
Δ gh 0.288 0.955 0.154 0.216 0.172 0.246 0.713
σ 0.220 1.587 0.115 0.272 0.278 0.134 0.136
Created by potrace 1.16, written by Peter Selinger 2001-2019 0.052 2.982 0.012 0.072 0.072 0.015 0.014
Created by potrace 1.16, written by Peter Selinger 2001-2019 0.827 1.403 0.769 1.154 1.335 0.578 0.298
Classif. P, B S, SP P, B P, SP P, SP P, B P, B
 
CI2
δ gh 0.1205 0.7588 0.0722 0.0935 0.1164 0.1182 0.0577
Δ gh 0.443 0.994 0.066 0.330 0.590a 0.561a 0.620
σ 0.898 0.128 1.624 1.240 0.970 0.940 2.233
Created by potrace 1.16, written by Peter Selinger 2001-2019 1.444 2.867 2.802 2.291 1.203 1.302 6.766
Created by potrace 1.16, written by Peter Selinger 2001-2019 1.035 0.038 7.201 1.632 1.346a 1.353a 2.260
Classif. S, SP S, B S, SP S, SP S, SP S, SP S, SP
a

Near-symmetric intersection (Δgh ≈ 0); Created by potrace 1.16, written by Peter Selinger 2001-2019 is unreliable in this limit.