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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3l-phdavephos/3l-phdavephos-20-ts-t3-t4/3l-phdavephos-20-ts-t3-t4-orcasp 3l-phdavephos-20-ts-t3-t4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2061.14708164; Eh
26-Jan-2025
/3l-phdavephos/3l-phdavephos-16-t2-h2o/3l-phdavephos-16-t2-h2o-orcasp 3l-phdavephos-16-t2-h2o-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2313.11733763; Eh
26-Jan-2025
/3l-phdavephos/3l-phdavephos-18-t3-boh3/3l-phdavephos-18-t3-boh3-orcasp 3l-phdavephos-18-t3-boh3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2313.12396369; Eh
26-Jan-2025
/3l-phdavephos/3l-phdavephos-19-t3/3l-phdavephos-19-t3-orcasp 3l-phdavephos-19-t3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2061.18714391; Eh
26-Jan-2025
/3l-phdavephos/3l-phdavephos-12-ts-rxt-t1/3l-phdavephos-12-ts-rxt-t1-opt 3l-phdavephos-12-ts-rxt-t1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2239.24408215; Eh
26-Jan-2025
/3l-phdavephos/3l-phdavephos-14-ts-t1-t2/3l-phdavephos-14-ts-t1-t2-opt 3l-phdavephos-14-ts-t1-t2-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2239.24360329; Eh
26-Jan-2025
/3l-phdavephos/3l-phdavephos-16-t2-h2o/3l-phdavephos-16-t2-h2o-opt 3l-phdavephos-16-t2-h2o-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2315.58144680; Eh
26-Jan-2025
/3l-phdavephos/3l-phdavephos-15-t2/3l-phdavephos-15-t2-opt 3l-phdavephos-15-t2-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2239.27149208; Eh
26-Jan-2025
/3l-phdavephos/3l-phdavephos-13-t1/3l-phdavephos-13-t1-opt 3l-phdavephos-13-t1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2239.25817532; Eh
26-Jan-2025
/3l-phdavephos/3l-phdavephos-12-ts-rxt-t1/3l-phdavephos-12-ts-rxt-t1-orcasp 3l-phdavephos-12-ts-rxt-t1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2236.82421914; Eh
Results 4331-4340 of 5215 (Search time: 0.006 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