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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-19-t3/3y-me4tbuxphos-19-t3-orcasp 3y-me4tbuxphos-19-t3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2289.64742850; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-12-ts-rxt-t1/3y-me4tbuxphos-12-ts-rxt-t1-opt 3y-me4tbuxphos-12-ts-rxt-t1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2468.16151114; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-14-ts-t1-t2/3y-me4tbuxphos-14-ts-t1-t2-opt 3y-me4tbuxphos-14-ts-t1-t2-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2468.17534756; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-15-t2/3y-me4tbuxphos-15-t2-opt 3y-me4tbuxphos-15-t2-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2468.20589648; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-13-t1/3y-me4tbuxphos-13-t1-opt 3y-me4tbuxphos-13-t1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2468.19061804; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-12-ts-rxt-t1/3y-me4tbuxphos-12-ts-rxt-t1-orcasp 3y-me4tbuxphos-12-ts-rxt-t1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2465.27459492; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-14-ts-t1-t2/3y-me4tbuxphos-14-ts-t1-t2-orcasp 3y-me4tbuxphos-14-ts-t1-t2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2465.27227195; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-15-t2/3y-me4tbuxphos-15-t2-orcasp 3y-me4tbuxphos-15-t2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2465.31257987; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-13-t1/3y-me4tbuxphos-13-t1-orcasp 3y-me4tbuxphos-13-t1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2465.28576116; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-11-c4/3y-me4tbuxphos-11-c4-orcasp 3y-me4tbuxphos-11-c4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2289.61692366; Eh
Results 3371-3380 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