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.
	1-Feb-2026	Int-B_D1_Sp	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)	-363.43038578301707; Eh
	1-Feb-2026	Int-A_D1_Sp	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)	-363.42986575730600; Eh
	1-Feb-2026	5a_S0_Sp	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)	-744.99277346164649; Eh
	1-Feb-2026	6a_D1_Sp	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-QZVPPD; DEF2/J; CPCM(Acetonitrile)	-744.36519382337337; Eh
	31-Jan-2026	/Substrate_scope dimer-CoTMP_2-methoxypridineT-M7_afcbb	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1831.33179761; Eh
	31-Jan-2026	/Substrate_scope CoTMP2_quinoxaline_scanNHorthoN_TSb-dispf	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1379.88562817; Eh
	31-Jan-2026	/Substrate_scope dimer-CoTMP_2-methoxypridineB-M7_afcbb	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1831.32007249; Eh
	31-Jan-2026	/Substrate_scope CoTMP2_quinoxaline_scanNHortho_TS-dispb	Mu, Manting	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1379.87594758; Eh
	31-Jan-2026	/Substrate_scope dimer-CoTMP_2-methoxypridineB-M7	Mu, Manting	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1831.34689740; Eh
	31-Jan-2026	/Substrate_scope dimer-CoTMP_2-methoxypridineT-M7	Mu, Manting	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1831.31887867; Eh

Results 382551-382560 of 397899 (Search time: 0.279 seconds).