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
...
536
537
538
539
540
541
542
...
583
next
Item hits:
Preview
Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6omee17-et2-h2o/3m-cyjohnphos-6omee17-et2-h2o-opt 3m_cyjohnphos_6omee17_et2_h2o
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2537.55866108; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6omee16-et2/3m-cyjohnphos-6omee16-et2-opt 3m_cyjohnphos_6omee16_et2
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2461.25158057; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6omee14-et1/3m-cyjohnphos-6omee14-et1-opt 3m_cyjohnphos_6omee14_et1
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2461.25779680; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6omee13-ts-etrxt-et1/3m-cyjohnphos-6omee13-ts-etrxt-et1-orcasp 3m_cyjohnphos_6omee13_ts_etrxt_et1
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2458.50007026; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6omee15-ts-et1-et2/3m-cyjohnphos-6omee15-ts-et1-et2-orcasp 3m_cyjohnphos_6omee15_ts_et1_et2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2458.49672922; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6omee17-et2-h2o/3m-cyjohnphos-6omee17-et2-h2o-orcasp 3m_cyjohnphos_6omee17_et2_h2o
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2534.78108500; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6omee16-et2/3m-cyjohnphos-6omee16-et2-orcasp 3m_cyjohnphos_6omee16_et2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2458.52140454; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6omee14-et1/3m-cyjohnphos-6omee14-et1-orcasp 3m_cyjohnphos_6omee14_et1
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2458.51164361; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6omee13-ts-etrxt-et1/3m-cyjohnphos-6omee13-ts-etrxt-et1-opt 3m_cyjohnphos_6omee13_ts_etrxt_et1
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2461.23640593; 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
Results 5381-5390 of 5823 (Search time: 0.003 seconds).
Discover
Author
5670
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
1
Andrew, Wang
Method
2835
RPBEPBE
40
DFT
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF
