DOI: 10.5281/zenodo.2604751
title: Non-covalent Dimers and Trimers (NCDT) database

description: <strong>Non-Covalent Dimers and Trimers (NCDT) database</strong>

Database of equilibrium geometries of benchmark-quality, as well as accurate interaction energies at the geometries.

Contents:


	Ne - C2H4
	
		semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]
		interaction energy from counterpoise-corrected recipe:
		
			HF/cc-pv[tq5]z
			MP2/cc-pv[q5]z
			CCSD(T)/cc-pv[tq]z
		
		
	
	
	Ar - C2H4
	
		semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]
		interaction energy from counterpoise-corrected recipe:
		
			HF/cc-pv[tq5]z
			MP2/cc-pv[q5]z
			CCSD(T)/cc-pv[tq]z
		
		
	
	
	Ne - OCS
	
		semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]
		interaction energy from counterpoise-corrected recipe:
		
			HF/cc-pv[tq5]z
			MP2/cc-pv[q5]z
			CCSD(T)/cc-pv[tq]z
		
		
	
	
	Ar - OCS
	
		semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]
		interaction energy from counterpoise-corrected recipe:
		
			HF/cc-pv[tq5]z
			MP2/cc-pv[q5]z
			CCSD(T)/cc-pv[tq]z
		
		
	
	
	Kr - OCS
	
		semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]
		interaction energy from counterpoise-corrected recipe:
		
			HF/cc-pv[tq5]z
			MP2/cc-pv[q5]z
			CCSD(T)/cc-pv[tq]z
		
		
	
	
	HCl - H2CO
	
		semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]
		interaction energy from counterpoise-corrected recipe:
		
			HF/cc-pv[tq5]z
			MP2/cc-pv[q5]z
			CCSD(T)/cc-pv[tq]z
		
		
	
	
	HF - H2CO
	
		semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]
		interaction energy from counterpoise-corrected recipe:
		
			HF/cc-pv[tq5]z
			MP2/cc-pv[q5]z
			CCSD(T)/cc-pv[tq]z
		
		
	
	
	HCN - H2CO
	
		semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]
		interaction energy from counterpoise-corrected recipe:
		
			HF/cc-pv[tq5]z
			MP2/cc-pv[q5]z
			CCSD(T)/cc-pv[tq]z
		
		
	
	
	CS2 - OCS
	
		semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]
		interaction energy from counterpoise-corrected recipe:
		
			HF/cc-pv[tq5]z
			MP2/cc-pv[q5]z
			CCSD(T)/cc-pv[tq]z
		
		
	
	
	CH2ClF - HCCH
	
		semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]
		interaction energy from counterpoise-corrected recipe:
		
			HF/cc-pv[tq5]z
			MP2/cc-pv[q5]z
			CCSD(T)/cc-pv[tq]z
		
		
	
	
	HCCH - HCCH
	
		semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]
		interaction energy from counterpoise-corrected recipe:
		
			HF/cc-pv[tq5]z
			MP2/cc-pv[q5]z
			CCSD(T)/cc-pv[tq]z
		
		
	
	
	Ne - Ne - NNO
	
		semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]
		interaction energy from counterpoise-corrected recipe:
		
			HF/cc-pv[tq5]z
			MP2/cc-pv[q5]z
			CCSD(T)/cc-pv[tq]z
		
		
	
	
	Ne - Ar - NNO
	
		semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]
		interaction energy from counterpoise-corrected recipe:
		
			HF/cc-pv[tq5]z
			MP2/cc-pv[q5]z
			CCSD(T)/cc-pv[tq]z
		
		
	
	
	Ar - Ar - NNO
	
		semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]
		interaction energy from counterpoise-corrected recipe:
		
			HF/cc-pv[tq5]z
			MP2/cc-pv[q5]z
			CCSD(T)/cc-pv[tq]z
		
		
	
	
	Ne - Ar - HCl
	
		semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]
		interaction energy from counterpoise-corrected recipe:
		
			HF/cc-pv[tq5]z
			MP2/cc-pv[q5]z
			CCSD(T)/cc-pv[tq]z
		
		
	
	
	HF - HF - NH3
	
		semi-experimental structure, based on B2PLYP-D3BJ anharmonic corrections [1]
		interaction energy from counterpoise-corrected recipe:
		
			HF/cc-pv[tq5]z
			MP2/cc-pv[q5]z
			CCSD(T)/cc-pv[tq]z
		
		
	
	


 

References:

[1] Kraus, Obenchain and Frank, <em>Benchmark-Quality Semiexperimental Structural Parameters of van der Waals Complexes</em>, J. Phys. Chem A 122 (2018) 1077, DOI: 10.1021/acs.jpca.7b10797
description: {"references": ["10.1021/acs.jpca.7b10797"]}