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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/9d-mejohnphos/9d-mejohnphos-21-t4/9d-mejohnphos-21-t4-orcasp 9d-mejohnphos-21-t4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1545.35757041; Eh
26-Jan-2025
/9d-mejohnphos/9d-mejohnphos-17-ts-t2-t3/9d-mejohnphos-17-ts-t2-t3-opt 9d-mejohnphos-17-ts-t2-t3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1799.08933887; Eh
26-Jan-2025
/9d-mejohnphos/9d-mejohnphos-18-t3-boh3/9d-mejohnphos-18-t3-boh3-opt 9d-mejohnphos-18-t3-boh3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1799.11607054; Eh
26-Jan-2025
/9d-mejohnphos/9d-mejohnphos-16-t2-h2o/9d-mejohnphos-16-t2-h2o-opt 9d-mejohnphos-16-t2-h2o-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1799.11584199; Eh
26-Jan-2025
/9d-mejohnphos/9d-mejohnphos-15-t2/9d-mejohnphos-15-t2-opt 9d-mejohnphos-15-t2-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1722.80250105; Eh
26-Jan-2025
/9d-mejohnphos/9d-mejohnphos-17-ts-t2-t3/9d-mejohnphos-17-ts-t2-t3-orcasp 9d-mejohnphos-17-ts-t2-t3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1797.25949097; Eh
26-Jan-2025
/9d-mejohnphos/9d-mejohnphos-14-ts-t1-t2/9d-mejohnphos-14-ts-t1-t2-orcasp 9d-mejohnphos-14-ts-t1-t2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1720.99095684; Eh
26-Jan-2025
/9d-mejohnphos/9d-mejohnphos-16-t2-h2o/9d-mejohnphos-16-t2-h2o-orcasp 9d-mejohnphos-16-t2-h2o-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1797.28545188; Eh
26-Jan-2025
/9d-mejohnphos/9d-mejohnphos-18-t3-boh3/9d-mejohnphos-18-t3-boh3-orcasp 9d-mejohnphos-18-t3-boh3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1797.28977694; Eh
26-Jan-2025
/9d-mejohnphos/9d-mejohnphos-15-t2/9d-mejohnphos-15-t2-orcasp 9d-mejohnphos-15-t2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1721.02584373; Eh
Results 3011-3020 of 5215 (Search time: 0.004 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