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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-30-ts-t2-xb/3y-me4tbuxphos-30-ts-t2-xb-orcasp 3y-me4tbuxphos-30-ts-t2-xb-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2465.29148125; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-29-ts-xa-t3/3y-me4tbuxphos-29-ts-xa-t3-orcasp 3y-me4tbuxphos-29-ts-xa-t3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2289.63080253; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-32-ts-xb-t3/3y-me4tbuxphos-32-ts-xb-t3-orcasp 3y-me4tbuxphos-32-ts-xb-t3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2289.62433315; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-31-xb/3y-me4tbuxphos-31-xb-orcasp 3y-me4tbuxphos-31-xb-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2213.39765887; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-27-ts-t2-xa/3y-me4tbuxphos-27-ts-t2-xa-opt 3y-me4tbuxphos-27-ts-t2-xa-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2468.18316552; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-29-ts-xa-t3/3y-me4tbuxphos-29-ts-xa-t3-opt 3y-me4tbuxphos-29-ts-xa-t3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2292.43798777; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-25-ts-t5-t6/3y-me4tbuxphos-25-ts-t5-t6-opt 3y-me4tbuxphos-25-ts-t5-t6-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2544.47964129; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-26-t6/3y-me4tbuxphos-26-t6-opt 3y-me4tbuxphos-26-t6-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2544.50786494; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-28-xa/3y-me4tbuxphos-28-xa-opt 3y-me4tbuxphos-28-xa-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2216.14510764; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-27-ts-t2-xa/3y-me4tbuxphos-27-ts-t2-xa-orcasp 3y-me4tbuxphos-27-ts-t2-xa-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2465.29242849; Eh
Results 3341-3350 of 5215 (Search time: 0.004 seconds).
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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