Skip navigation
ioChem-BD Browse
Browse
Communities
& Collections
Browse Items by:
Issue Date
Author
Title
Subject
Sign on to:
Create module
Browse module
Receive email
updates
Edit Profile
Search on Browse module
Search
Matter Lab
Search
Search:
All of Browse
Matterlab
ChemOS2_0
INVEST-molecules
Pd-catalysed_Protodeboronation_ChemRxiv_v1
Pd-catalyzed_Protodeboronation_JACS_ChemRxiv_v2
Photochemical_post-functionalization_of_polystyrene
test
for
Start a new search
Add filters:
Use filters to refine the search results.
Title
Author
Subject
Date Issued
Calculation type
Program name
Method
Basis
Formula
Equals
Contains
ID
Not Equals
Not Contains
Not ID
previous
1
...
477
478
479
480
481
482
483
...
593
next
Item hits:
Preview
Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6ome08-c3-boh3/3t-tbujohnphos-6ome08-c3-boh3-orcasp 3t_tbujohnphos_6ome08_c3_boh3
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2146.55771593; Eh
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-10-ts-c3-c4/3t-tbujohnphos-10-ts-c3-c4-orcasp 3t-tbujohnphos-10-ts-c3-c4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1780.33494526; Eh
26-Jan-2025
/3l-phdavephos/3l-phdavephos-17-ts-t2-t3/3l-phdavephos-17-ts-t2-t3-orcasp 3l-phdavephos-17-ts-t2-t3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2313.08618571; Eh
26-Jan-2025
/3z-adjohnphos/3z-adjohnphos-24-t5/3z-adjohnphos-24-t5-orcasp 3z-adjohnphos-24-t5-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2495.36020635; Eh
26-Jan-2025
/9b-cptjohnphos/9b-cptjohnphos-99-lig/9b-cptjohnphos-99-lig-orcasp 9b-cptjohnphos-99-lig-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1192.91548610; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-83-ts-t2-t3-6mps/3x-tbubrettphos-83-ts-t2-t3-6mps-opt 3x-tbubrettphos-83-ts-t2-t3-6mps-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2692.49164320; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-08-c3-boh3/3y-me4tbuxphos-08-c3-boh3-opt 3y-me4tbuxphos-08-c3-boh3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2544.52937152; Eh
26-Jan-2025
/3z-adjohnphos/3z-adjohnphos-17-ts-t2-t3/3z-adjohnphos-17-ts-t2-t3-opt 3z-adjohnphos-17-ts-t2-t3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2498.14596922; Eh
26-Jan-2025
/3m-cyjohnphos/3m-cyjohnphos-46-ub-ref/3m-cyjohnphos-46-ub-ref-opt 3m-cyjohnphos-46-ub-ref-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-3103.77814269; Eh
26-Jan-2025
/3q-ruphos/3q-ruphos-07-ts-c2-c3/3q-ruphos-07-ts-c2-c3-opt 3q-ruphos-07-ts-c2-c3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2574.68076657; Eh
Results 4791-4800 of 5926 (Search time: 0.007 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
.
next >