Technical details for BMCOS1

Comma-separated list of systems:
- full dataset
- systems with V1 extrapolated to 0K
- systems for which PBE-D3 is inaccurate (benzeneO2 and molecules with fluorine atoms)
Datasheets:
Comparison wrt experiment for V1 extrapolated to 0K:
- summary table
- correlation with error in charges for PBE-D3 (ellipse is for 2σ)
- R2SCAN-D3 vs PBE-D3 (ellipse is for 2σ)
- Thermal expansion plots: BODIPY, NDI, OPV3CN, phenazine, TCNQ, triazine
Comparison wrt PBE-D3paw900:
Comparison wrt R2SCAN-D3paw900:
Gradients at optimized geometry:
Imaginary frequencies and their PES scans (MWD=Mass-weighted displacement):
- benzeneO2 (mode, PES)
- carbazoleNO2b (mode, PES)
- IF21a (mode, PES, medium accuracy PES)
PES scans of unit cell parameters:
- BODIPY 2D scan in ab-plane with full relaxation (PBE-D3 medium accuracy, R2SCAN-D3 medium accuracy)
- BTBT 2D scan in bc- plane with full relaxation (PBE-D3 medium accuracy, PBE-D3 higher accuracy)
- TPP 2D scan in ab-plane plane (PBE-D3 full relaxation, PBE-D3 fixed cell, figure)
K-grids (note that finer smearing is used for finer K-grid):
Charge amplitude (L1-norm of atomic charges) and its difference:
HOMO-LUMO gaps:
Spin (sgap), optical (ogap), and charge (cgap) gaps:
- molec_CAM-B3LYPa3p
- molec_PBE-D3a3p
Runtime:
- cryst_PBE-D3paw900_MA_sp
- cryst_PBE-D3paw900_MA (fine k-grid)
- cryst_PBE-D3paw900_MA_freq
- cryst_PBE-D3paw900_MA_cg3
- cryst_R2SCAN-D3paw900_MA_sp
- cryst_R2SCAN-D3paw900_MA (fine k-grid)
- cryst_R2SCAN-D3paw900_MA_freq (some systems ran out of time)
- cryst_R2SCAN-D3paw900_freq (some systems ran out of time)
- cryst_R2SCAN-D3paw900_MA_cg3
Runtime (methods comparison):