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ChemOS2_0
INVEST-molecules
Pd-catalysed_Protodeboronation_ChemRxiv_v1
Pd-catalyzed_Protodeboronation_JACS_ChemRxiv_v2
Photochemical_post-functionalization_of_polystyrene
test
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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
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
26-Jan-2025
/9e-pcbu3/9e-pcbu3-09-c3/9e-pcbu3-09-c3-orcasp 9e-pcbu3-09-c3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1472.83442162; Eh
Results 5361-5370 of 5926 (Search time: 0.004 seconds).
Discover
Author
5754
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
20
Andrew, Wang
Program name
3023
Orca
2849
Gaussian
27
TURBOMOLE
21
Molcas
Calculation type
2942
Single point
1973
Geometry optimization Minimum
876
Geometry optimization TS
67
Geometry optimization
42
Geometry optimization Minimum
18
Geometry optimization TS
1
Geometry optimization Incomplete
1
Single point Incomplete
Method
2837
RPBEPBE
99
DFT
40
DLPNO-CCSD(T1)
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF
.
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