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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-06-c2-h2o/9d-mejohnphos-06-c2-h2o-opt 9d-mejohnphos-06-c2-h2o-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1799.14546903; Eh
26-Jan-2025
/9d-mejohnphos/9d-mejohnphos-08-c3-boh3/9d-mejohnphos-08-c3-boh3-opt 9d-mejohnphos-08-c3-boh3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1799.14777299; Eh
26-Jan-2025
/9d-mejohnphos/9d-mejohnphos-09-c3/9d-mejohnphos-09-c3-opt 9d-mejohnphos-09-c3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1547.08294911; Eh
26-Jan-2025
/9d-mejohnphos/9d-mejohnphos-07-ts-c2-c3/9d-mejohnphos-07-ts-c2-c3-orcasp 9d-mejohnphos-07-ts-c2-c3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1797.31028065; Eh
26-Jan-2025
/9d-mejohnphos/9d-mejohnphos-06-c2-h2o/9d-mejohnphos-06-c2-h2o-orcasp 9d-mejohnphos-06-c2-h2o-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1797.31986949; Eh
26-Jan-2025
/9d-mejohnphos/9d-mejohnphos-08-c3-boh3/9d-mejohnphos-08-c3-boh3-orcasp 9d-mejohnphos-08-c3-boh3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1797.31621106; Eh
26-Jan-2025
/9d-mejohnphos/9d-mejohnphos-09-c3/9d-mejohnphos-09-c3-orcasp 9d-mejohnphos-09-c3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1545.37304769; Eh
26-Jan-2025
/9d-mejohnphos/9d-mejohnphos-05-c2/9d-mejohnphos-05-c2-orcasp 9d-mejohnphos-05-c2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1721.06053624; Eh
26-Jan-2025
/9d-mejohnphos/9d-mejohnphos-02-ts-rxt-c1/9d-mejohnphos-02-ts-rxt-c1-opt 9d-mejohnphos-02-ts-rxt-c1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1722.76568158; Eh
26-Jan-2025
/9d-mejohnphos/9d-mejohnphos-04-ts-c1-c2/9d-mejohnphos-04-ts-c1-c2-opt 9d-mejohnphos-04-ts-c1-c2-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1722.78319301; Eh
Results 3031-3040 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