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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3z-adjohnphos/3z-adjohnphos-17-ts-t2-t3/3z-adjohnphos-17-ts-t2-t3-orcasp 3z-adjohnphos-17-ts-t2-t3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2495.36030813; Eh
26-Jan-2025
/3z-adjohnphos/3z-adjohnphos-16-t2-h2o/3z-adjohnphos-16-t2-h2o-orcasp 3z-adjohnphos-16-t2-h2o-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2495.38004576; Eh
26-Jan-2025
/3z-adjohnphos/3z-adjohnphos-18-t3-boh3/3z-adjohnphos-18-t3-boh3-orcasp 3z-adjohnphos-18-t3-boh3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2495.38520399; Eh
26-Jan-2025
/3z-adjohnphos/3z-adjohnphos-15-t2/3z-adjohnphos-15-t2-orcasp 3z-adjohnphos-15-t2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2419.12643169; Eh
26-Jan-2025
/3z-adjohnphos/3z-adjohnphos-12-ts-rxt-t1/3z-adjohnphos-12-ts-rxt-t1-opt 3z-adjohnphos-12-ts-rxt-t1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2421.83321258; Eh
26-Jan-2025
/3z-adjohnphos/3z-adjohnphos-14-ts-t1-t2/3z-adjohnphos-14-ts-t1-t2-opt 3z-adjohnphos-14-ts-t1-t2-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2421.83533679; Eh
26-Jan-2025
/3z-adjohnphos/3z-adjohnphos-10-ts-c3-c4/3z-adjohnphos-10-ts-c3-c4-opt 3z-adjohnphos-10-ts-c3-c4-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2246.08637751; Eh
26-Jan-2025
/3z-adjohnphos/3z-adjohnphos-11-c4/3z-adjohnphos-11-c4-opt 3z-adjohnphos-11-c4-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2246.10224655; Eh
26-Jan-2025
/3z-adjohnphos/3z-adjohnphos-13-t1/3z-adjohnphos-13-t1-opt 3z-adjohnphos-13-t1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2421.84820356; Eh
26-Jan-2025
/3z-adjohnphos/3z-adjohnphos-12-ts-rxt-t1/3z-adjohnphos-12-ts-rxt-t1-orcasp 3z-adjohnphos-12-ts-rxt-t1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2419.09558275; Eh
Results 3251-3260 of 5215 (Search time: 0.005 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