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
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
...
340
341
342
343
344
345
346
...
522
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-75-t5ob/3x-tbubrettphos-75-t5ob-opt 3x-tbubrettphos-75-t5ob-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2154.75510887; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-77-ts-t5ob-t6ob-4mps/3x-tbubrettphos-77-ts-t5ob-t6ob-4mps-orcasp 3x-tbubrettphos-77-ts-t5ob-t6ob-4mps-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2228.62245079; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-76-t5ob-1h2o/3x-tbubrettphos-76-t5ob-1h2o-orcasp 3x-tbubrettphos-76-t5ob-1h2o-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2228.67846663; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-78-t6ob/3x-tbubrettphos-78-t6ob-orcasp 3x-tbubrettphos-78-t6ob-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2228.67617594; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-75-t5ob/3x-tbubrettphos-75-t5ob-orcasp 3x-tbubrettphos-75-t5ob-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2152.39742514; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-71-ts-t4ob-t4-6mps/3x-tbubrettphos-71-ts-t4ob-t4-6mps-opt 3x-tbubrettphos-71-ts-t4ob-t4-6mps-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2692.50643451; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-73-ts-t4ob-t5ob/3x-tbubrettphos-73-ts-t4ob-t5ob-opt 3x-tbubrettphos-73-ts-t4ob-t5ob-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2539.90507817; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-72-t4-boh3h2o/3x-tbubrettphos-72-t4-boh3h2o-opt 3x-tbubrettphos-72-t4-boh3h2o-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2692.53206610; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-74-t5ob-rh/3x-tbubrettphos-74-t5ob-rh-opt 3x-tbubrettphos-74-t5ob-rh-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2539.92223017; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-71-ts-t4ob-t4-6mps/3x-tbubrettphos-71-ts-t4ob-t4-6mps-orcasp 3x-tbubrettphos-71-ts-t4ob-t4-6mps-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2689.55540344; Eh
Results 3421-3430 of 5215 (Search time: 0.005 seconds).
Discover
Author
5064
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
Method
2532
RPBEPBE
39
DFT
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF