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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-14-ts-t1-t2/3j-iprjohnphos-14-ts-t1-t2-opt 3j-iprjohnphos-14-ts-t1-t2-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1879.70647970; Eh
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-15-t2/3j-iprjohnphos-15-t2-opt 3j-iprjohnphos-15-t2-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1879.73524852; Eh
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-13-t1/3j-iprjohnphos-13-t1-opt 3j-iprjohnphos-13-t1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1879.72261274; Eh
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-12-ts-rxt-t1/3j-iprjohnphos-12-ts-rxt-t1-orcasp 3j-iprjohnphos-12-ts-rxt-t1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1877.68873531; Eh
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-14-ts-t1-t2/3j-iprjohnphos-14-ts-t1-t2-orcasp 3j-iprjohnphos-14-ts-t1-t2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1877.68762934; Eh
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-11-c4/3j-iprjohnphos-11-c4-orcasp 3j-iprjohnphos-11-c4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1702.03097732; Eh
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-15-t2/3j-iprjohnphos-15-t2-orcasp 3j-iprjohnphos-15-t2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1877.72410385; Eh
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-13-t1/3j-iprjohnphos-13-t1-orcasp 3j-iprjohnphos-13-t1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1877.69993181; Eh
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-07-ts-c2-c3/3j-iprjohnphos-07-ts-c2-c3-opt 3j-iprjohnphos-07-ts-c2-c3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1956.06390053; Eh
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-10-ts-c3-c4/3j-iprjohnphos-10-ts-c3-c4-opt 3j-iprjohnphos-10-ts-c3-c4-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1703.95944552; Eh
Results 4471-4480 of 5215 (Search time: 0.002 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