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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-49-t-ref/3t-tbujohnphos-49-t-ref-opt 3t-tbujohnphos-49-t-ref-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1397.27316083; Eh
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-50-cl-ref/3t-tbujohnphos-50-cl-ref-orcasp 3t-tbujohnphos-50-cl-ref-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2512.58495647; Eh
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-51-tl-ref/3t-tbujohnphos-51-tl-ref-orcasp 3t-tbujohnphos-51-tl-ref-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2512.60400278; Eh
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-52-cs-ref/3t-tbujohnphos-52-cs-ref-orcasp 3t-tbujohnphos-52-cs-ref-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1702.50460656; Eh
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-49-t-ref/3t-tbujohnphos-49-t-ref-orcasp 3t-tbujohnphos-49-t-ref-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1395.69847028; Eh
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-47-oacu-ref/3t-tbujohnphos-47-oacu-ref-opt 3t-tbujohnphos-47-oacu-ref-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-3404.23157685; Eh
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-45-p1-h2o/3t-tbujohnphos-45-p1-h2o-opt 3t-tbujohnphos-45-p1-h2o-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2900.40638011; Eh
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-46-ub-ref/3t-tbujohnphos-46-ub-ref-opt 3t-tbujohnphos-46-ub-ref-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2794.63902341; Eh
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-48-c-ref/3t-tbujohnphos-48-c-ref-opt 3t-tbujohnphos-48-c-ref-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1397.28707222; Eh
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-44-ts-t3-p1/3t-tbujohnphos-44-ts-t3-p1-orcasp 3t-tbujohnphos-44-ts-t3-p1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2897.22128651; Eh
Results 3781-3790 of 5215 (Search time: 0.002 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