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
...
428
429
430
431
432
433
434
...
593
next
Item hits:
Preview
Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-18-t3-boh3/9a-cbujohnphos-18-t3-boh3-orcasp 9a-cbujohnphos-18-t3-boh3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2029.92213940; Eh
26-Jan-2025
/9c-etjohnphos/9c-etjohnphos-44-ts-t3-p1/9c-etjohnphos-44-ts-t3-p1-opt 9c-etjohnphos-44-ts-t3-p1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2586.56022483; Eh
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-07-ts-c2-c3/9a-cbujohnphos-07-ts-c2-c3-opt 9a-cbujohnphos-07-ts-c2-c3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2032.08584019; Eh
26-Jan-2025
/9b-cptjohnphos/9b-cptjohnphos-41-p1-boh3/9b-cptjohnphos-41-p1-boh3-opt 9b-cptjohnphos-41-p1-boh3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-3228.35927591; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6ome05-c2/3m-cyjohnphos-6ome05-c2-opt 3m_cyjohnphos_6ome05_c2
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2227.10155421; Eh
5-May-2025
/3h-ptbu3/3h-ptbu3-6cn15-t2/3h-ptbu3-6cn15-t2-opt 3h_ptbu3_6cn15_t2
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1745.95207165; Eh
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-47-oacu-ref/3t-tbujohnphos-47-oacu-ref-orcasp 3t-tbujohnphos-47-oacu-ref-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-3400.53782976; Eh
26-Jan-2025
/3z-adjohnphos/3z-adjohnphos-04-ts-c1-c2/3z-adjohnphos-04-ts-c1-c2-orcasp 3z-adjohnphos-04-ts-c1-c2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2419.07633456; Eh
26-Jan-2025
/9e-pcbu3/9e-pcbu3-40-ts-t2-p1/9e-pcbu3-40-ts-t2-p1-orcasp 9e-pcbu3-40-ts-t2-p1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2457.79391350; Eh
26-Jan-2025
/9d-mejohnphos/9d-mejohnphos-10-ts-c3-c4/9d-mejohnphos-10-ts-c3-c4-orcasp 9d-mejohnphos-10-ts-c3-c4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1545.31763863; Eh
Results 4301-4310 of 5927 (Search time: 0.002 seconds).
Discover
Author
5754
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
20
Andrew, Wang
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 >