ioChem-BD Browse - Matter Lab: Search

Search

previous
1
...
534
535
536
537
538
539
540
...
593
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Jan-2025	/3x-tbubrettphos/3x-tbubrettphos-24-t5/3x-tbubrettphos-24-t5-orcasp 3x-tbubrettphos-24-t5-orcasp	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-2613.31780351; Eh
	26-Jan-2025	/3t-tbujohnphos/3t-tbujohnphos-42-p1/3t-tbujohnphos-42-p1-orcasp 3t-tbujohnphos-42-p1-orcasp	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-2820.99806912; Eh
	5-May-2025	/3m-cyjohnphos/3m-cyjohnphos-6omee07-ts-ec2-ec3/3m-cyjohnphos-6omee07-ts-ec2-ec3-opt 3m_cyjohnphos_6omee07_ts_ec2_ec3	Ser, Cher Tian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RPBEPBE	DEF2SVP DEF2SVP/W06	-2537.59859064; Eh
	5-May-2025	/3m-cyjohnphos/3m-cyjohnphos-6omee12-etrxt/3m-cyjohnphos-6omee12-etrxt-opt 3m_cyjohnphos_6omee12_etrxt	Ser, Cher Tian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBEPBE	DEF2SVP DEF2SVP/W06	-2461.25327930; Eh
	26-Jan-2025	/3s-brettphos/3s-brettphos-38-ts-yb-c1/3s-brettphos-38-ts-yb-c1-opt 3s-brettphos-38-ts-yb-c1-opt	Ser, Cher Tian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RPBEPBE	DEF2SVP DEF2SVP/W06	-2770.76040487; Eh
	26-Jan-2025	/3e-pcy3/3e-pcy3-20-ts-t3-t4/3e-pcy3-20-ts-t3-t4-opt 3e-pcy3-20-ts-t3-t4-opt	Ser, Cher Tian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RPBEPBE	DEF2SVP DEF2SVP/W06	-1709.95854345; Eh
	5-May-2025	/3t-tbujohnphos/3t-tbujohnphos-6ome16-t2-h2o/3t-tbujohnphos-6ome16-t2-h2o-orcasp 3t_tbujohnphos_6ome16_t2_h2o	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-2146.52867724; Eh
	26-Jan-2025	/3j-iprjohnphos/3j-iprjohnphos-20-ts-t3-t4/3j-iprjohnphos-20-ts-t3-t4-orcasp 3j-iprjohnphos-20-ts-t3-t4-orcasp	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-1702.01503103; Eh
	5-May-2025	/3e-pcy3/3e-pcy3-6cne01-ecrxt/3e-pcy3-6cne01-ecrxt-orcasp 3e_pcy3_6cne01_ecrxt	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-2209.52343859; Eh
	26-Jan-2025	/3h-ptbu3/3h-ptbu3-58-c2alt/3h-ptbu3-58-c2alt-orcasp 3h-ptbu3-58-c2alt-orcasp	Ser, Cher Tian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-1652.10315625; Eh

Results 5361-5370 of 5927 (Search time: 0.006 seconds).