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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-65-t4ob/3y-me4tbuxphos-65-t4ob-opt 3y-me4tbuxphos-65-t4ob-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2468.20718986; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-68-ts-t4ob-t4-4mps/3y-me4tbuxphos-68-ts-t4ob-t4-4mps-orcasp 3y-me4tbuxphos-68-ts-t4ob-t4-4mps-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2541.52363433; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-64-ts-t3ob-t4ob/3y-me4tbuxphos-64-ts-t3ob-t4ob-orcasp 3y-me4tbuxphos-64-ts-t3ob-t4ob-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2465.27872223; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-66-ts-t2-t4ob/3y-me4tbuxphos-66-ts-t2-t4ob-orcasp 3y-me4tbuxphos-66-ts-t2-t4ob-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2465.26857074; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-67-t4ob-h2o/3y-me4tbuxphos-67-t4ob-h2o-orcasp 3y-me4tbuxphos-67-t4ob-h2o-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2541.59522328; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-65-t4ob/3y-me4tbuxphos-65-t4ob-orcasp 3y-me4tbuxphos-65-t4ob-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2465.31496662; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-64-ts-t3ob-t4ob/3y-me4tbuxphos-64-ts-t3ob-t4ob-opt 3y-me4tbuxphos-64-ts-t3ob-t4ob-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2468.18046939; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-60-ts-t2-t3ob/3y-me4tbuxphos-60-ts-t2-t3ob-opt 3y-me4tbuxphos-60-ts-t2-t3ob-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2620.79883423; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-61-t3ob-2h2o/3y-me4tbuxphos-61-t3ob-2h2o-opt 3y-me4tbuxphos-61-t3ob-2h2o-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2620.81859721; Eh
26-Jan-2025
/3y-me4tbuxphos/3y-me4tbuxphos-62-t3ob-h2o/3y-me4tbuxphos-62-t3ob-h2o-opt 3y-me4tbuxphos-62-t3ob-h2o-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2544.50285962; Eh
Results 3321-3330 of 5215 (Search time: 0.003 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