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
...
510
511
512
513
514
515
516
...
522
next
Item hits:
Preview
Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-10-ts-c3-c4/3aa-adbrettphos-10-ts-c3-c4-opt 3aa-adbrettphos-10-ts-c3-c4-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2827.79987430; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-11-c4/3aa-adbrettphos-11-c4-opt 3aa-adbrettphos-11-c4-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2827.81705674; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-13-t1/3aa-adbrettphos-13-t1-opt 3aa-adbrettphos-13-t1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-3003.58054759; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-12-ts-rxt-t1/3aa-adbrettphos-12-ts-rxt-t1-orcasp 3aa-adbrettphos-12-ts-rxt-t1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-3000.10819766; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-10-ts-c3-c4/3aa-adbrettphos-10-ts-c3-c4-orcasp 3aa-adbrettphos-10-ts-c3-c4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2824.42213509; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-11-c4/3aa-adbrettphos-11-c4-orcasp 3aa-adbrettphos-11-c4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2824.44280163; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-13-t1/3aa-adbrettphos-13-t1-orcasp 3aa-adbrettphos-13-t1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-3000.12394920; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-07-ts-c2-c3/3aa-adbrettphos-07-ts-c2-c3-opt 3aa-adbrettphos-07-ts-c2-c3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-3079.90811136; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-06-c2-h2o/3aa-adbrettphos-06-c2-h2o-opt 3aa-adbrettphos-06-c2-h2o-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-3079.91876375; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-08-c3-boh3/3aa-adbrettphos-08-c3-boh3-opt 3aa-adbrettphos-08-c3-boh3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-3079.91933908; Eh
Results 5121-5130 of 5215 (Search time: 0.009 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