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.
	23-Jun-2025	/CHCl3/ActiveCatalyst/IrH2CHCl32IMesPPh3 IrH2CHCl32IMesPPh3_sp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06L	DEF2QZVP	-4905.3708729; Eh
	23-Jun-2025	/CHCl3/PhAc/IrH2CHCl3PhAcIMesPPh3 IrH2CHCl3PhAcIMesPPh3_sp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06L	DEF2QZVP	-3871.0435505; Eh
	23-Jun-2025	/CHCl3/PhAc/IrH2PhAc2IMesPPh3 IrH2PhAc2IMesPPh3_sp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06L	DEF2QZVP	-2836.7091558; Eh
	23-Jun-2025	/CHCl3/PhAc PhAc_sp_CHCl3	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06L	DEF2QZVP	-385.0238028; Eh
	23-Jun-2025	/DCM/PhMeIm/IrH2MePhImIMesPPh3_rotTS IrH2MePhImIMesPPh3_rotTS	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RM06L	6-311G(D,P) SDD GENECP	-2562.88494140; Eh
	23-Jun-2025	/DCM/PhMeIm/IrH2MePhImIMesPPh3_CHTS IrH2MePhImIMesPPh3_CHTS	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RM06L	6-311G(D,P) SDD GENECP	-2562.86135384; Eh
	23-Jun-2025	/DCM/PhMeIm/IrHH2MePhImIMesPPh3 IrHH2MePhImIMesPPh3	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM06L	6-311G(D,P) SDD GENECP	-2562.88522622; Eh
	23-Jun-2025	/DCM/PhMeIm/IrH2MePhImIMesPPh3_rotTS IrH2MePhImIMesPPh3_rotTS_sp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06L	DEF2QZVP	-2563.401427; Eh
	23-Jun-2025	/DCM/PhMeIm/IrH2MePhImIMesPPh3_CHTS IrH2MePhImIMesPPh3_CHTS_sp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06L	DEF2QZVP	-2563.3684822; Eh
	23-Jun-2025	/DCM/PhMeIm/IrHH2MePhImIMesPPh3 IrHH2MePhImIMesPPh3_sp	Nelson, David	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06L	DEF2QZVP	-2563.3929795; Eh

Results 379621-379630 of 403438 (Search time: 0.191 seconds).