ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Apr-2026	/main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_ccnv_freq reaction-27-nebtsh-ccnv-freq	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-3848.68064415; Eh
	6-Apr-2026	/main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-6-nebtsh-ccnv	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-2597.35990149; Eh
	6-Apr-2026	/main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-29-nebtsh-ccnv	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-1436.60926501; Eh
	6-Apr-2026	/main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_4_freq reaction-11-nebtsh-4-freq	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Single point	DFT	def2-SVP; def2/J	-1164.59648530; Eh
	6-Apr-2026	/main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-20-nebtsh-4	Maiti, Shoubhik; Duarte, Fernanda; Buttar, David	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	def2-SVP; def2/J	-1654.90550892; Eh
	24-Feb-2026	/V_IV_Monomer_TightPNO/TPSS def2tzvpd	Duggan, Genevieve; Miro, Pere; Corsi, Sara	Orca; 6.0.0; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pwCVTZ; aug-cc-pwCVTZ/C; CPCM(Methanol)	-1361.55474081212037; Eh
	24-Feb-2026	/V_V_Monomer_TightPNO/TPSS def2qzvpd	Duggan, Genevieve; Miro, Pere; Corsi, Sara	Orca; 6.0.0; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pwCVTZ; aug-cc-pwCVTZ/C; CPCM(Methanol)	-1361.35534838691137; Eh
	24-Feb-2026	/V_IV_Monomer_TightPNO/PBE def2svp	Duggan, Genevieve; Miro, Pere; Corsi, Sara	Orca; 6.0.0; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pwCVTZ; aug-cc-pwCVTZ/C; CPCM(Methanol)	-1361.55207902377424; Eh
	24-Feb-2026	/V_IV_Monomer/TPPSh def2tzvp	Duggan, Genevieve; Miro, Pere; Corsi, Sara	Orca; 6.0.0; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pwCVTZ; aug-cc-pwCVTZ/C; CPCM(Methanol)	-1361.55688273660689; Eh
	24-Feb-2026	/V_IV_Monomer/PBE def2tzvpd	Duggan, Genevieve; Miro, Pere; Corsi, Sara	Orca; 6.0.0; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pwCVTZ; aug-cc-pwCVTZ/C; CPCM(Methanol)	-1361.55376981567861; Eh

Results 397361-397370 of 397867 (Search time: 0.254 seconds).