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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-34-ya/3j-iprjohnphos-34-ya-orcasp 3j-iprjohnphos-34-ya-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1877.69158964; Eh
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-23-ts-c5-c6/3j-iprjohnphos-23-ts-c5-c6-opt 3j-iprjohnphos-23-ts-c5-c6-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1956.02049687; Eh
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-22-c5/3j-iprjohnphos-22-c5-opt 3j-iprjohnphos-22-c5-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1956.06666743; Eh
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-21-t4/3j-iprjohnphos-21-t4-opt 3j-iprjohnphos-21-t4-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1703.98771639; Eh
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-24-t5/3j-iprjohnphos-24-t5-opt 3j-iprjohnphos-24-t5-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1956.02180381; Eh
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-23-ts-c5-c6/3j-iprjohnphos-23-ts-c5-c6-orcasp 3j-iprjohnphos-23-ts-c5-c6-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1953.94092246; Eh
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-20-ts-t3-t4/3j-iprjohnphos-20-ts-t3-t4-orcasp 3j-iprjohnphos-20-ts-t3-t4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1702.01503103; Eh
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-21-t4/3j-iprjohnphos-21-t4-orcasp 3j-iprjohnphos-21-t4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1702.05378773; Eh
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-24-t5/3j-iprjohnphos-24-t5-orcasp 3j-iprjohnphos-24-t5-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1953.95792831; Eh
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-22-c5/3j-iprjohnphos-22-c5-orcasp 3j-iprjohnphos-22-c5-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1954.00147530; Eh
Results 4451-4460 of 5215 (Search time: 0.007 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